The chemical preparation and crystal structure are given for a new organic-cation dihydrogenomonoarsenate, (5-Cl-2-CH₃C₆H₃NH₃) H₂AsO₄·H₂O, in the solid state. This compound crystallizes in the monoclinic space group P2₁/n with the following unit cell parameters: a = 12.224(3)Å, b = 7.4496(10)Å, c = 13.212(4)Å, β = 112.40(2), Z = 4 and V = 1112.4(5)ų. The crystal structure was solved with a final R = 0.03 using 4333 independent reflections. The atomic arrangement can be described as inorganic layers, built by H₂AsO₄ and H₂O, developing parallel to the (b, a + c) planes. Between these layers are inserted the organic molecules.

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The crystal structure of [UO₂(μ-DMP)₄(DMSO)]_n, (DMP = dimethyl phosphate), (DMSO = dimethyl sulfoxide), has been determined by the X-ray diffraction method. This polymeric complex crystallizes in the orthorhombic system, space group P2₁2₁2₁, with four molecules per unit cell. The unit cell dimensions are a = 8.8085(13)Å, b = 11.8499(17)Å, c = 15.359(2)Å, V = 1603.2(4)ų. The final R value is 0.035 for 13322 measured reflections. In this complex, a distorted pentagonal bipyramidal coordination is located around the central U atom. There are two oxygens of uranyl at the axial position, four oxygen atoms of four bridging DMP ligands and one oxygen atom of DMSO are in the equatorial position. The phosphorous atom in the bridging DMP is arranged in a deformed tetrahedron skeleton with a simultaneously Z-in, Z-out distortion, and the phosphate methyl esters have gt conformer (gauche, trans).

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The crystal structure of 5,12-diphenyltetracene was determined. The compound crystallizes in triclinic form, space group P 1 with a = 8.936(3), b = 11.527(4), c = 11.643(5)Å, α = 112.84(2), β = 107.24(2)°, γ = 64.41(2)°, V = 984.8(6)ų, Z = 2. The tetracene backbone is not planar but takes a somewhat twisted conformation. There is π-π stacking between the tetracene moieties.

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The reaction of m-fluorobenzoate silver with a self-assembling system ligand (Dabco = 1,4-diazabicyclo[2.2.2]octane) in an acetonitrile–water (2:1) solution (10 ml) afforded a polymeric Ag(I) complex, {[Ag(H₂O)(Dabco)_1.5] [C₇H₄FO₂]·2H₂O}_n, in high yield. X-ray crystallography was used to investigate the resulting Ag(I) complex. The coordination number around each Ag(I) is four, with a distorted tetrahedron geometry. Each silver cation is coordinated by three nitrogen atoms from three Dabco ligands and a water oxygen atom. Two silver cations are triconnected by three different Dabco ligands alternately into an infinite honeycomb-like layer on the ac plane. This complex was solved in the monoclinic system, space group C2/c, with the following unit-cell parameters: a = 21.461(6)Å, b = 14.919(4)Å, c = 12.319(3)Å, β = 90.000(3)°, Z = 8, V = 3944.1(18)ų. The final R value was 0.0836 for 3834 measured reflections.

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The title compound, C₆H₁₃NO₂S₂, consists of a five-membered dithiolane ring with one O atom bonded to each S atom and a dimethylaminomethyl group at the 2-position. The asymmetric unit contains three molecules. All of the S1, S2 and C1 atoms are likely to be stereogenic.

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R-(+)-Marmin (7-[(6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy]-2H-1-benzopyran-2-one, C₁₉H₂₄O₅) crystallizes in the orthorhombic space group P2₁2₁2₁ with a = 6.591(1), b = 8.891(1), c = 29.713(3)Å, V = 1741.2(3)ų, Z = 4, D_cal = 1.268 Mg/m³. The crystal structure was solved by direct methods using single crystal X-ray diffraction data and refined by full-matrix least-squares procedures to a final R-value of 0.0320 for 3025 observed reflections. The crystal packing is influenced by O-H…O hydrogen bonds, and weak C-H…O and C-H…π interactions.

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The synthesis and X-ray structure of the novel N-benzoyl-N,N-bis(dibenzyl) phosphoric triamide are reported. The coordination at the phosphor atom in this compound is approximately tetrahedral and the environment of the three nitrogen atoms is planar.

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The chemical preparation and crystal structure are given for a new organic dihydrogenphosphate, [C₈H₁₁NH₃]H₂PO₄. This compound is monoclinic P2₁/n with the following unit-cell parameters: a = 11.245(1), b = 6.515(6), c = 15.915(6)Å, β = 109.53(2)°, V = 1098.9(8)ų, Z = 4 and D_x = 1.337 g cm^-3. The atomic arrangement is built by infinite corrugated ribbons, spreading parallel to the b axis. Between these ribbons are located the 1-ethynyl-cyclohexanammonium cations, which form hydrogen bonds N-H…O with some oxygen atoms of phosphoric groups, giving rise to a three-dimensional network.

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1-N-Methyl-spiro-[2-3′]oxindole-spiro[3-2″]-indane-1″,3″-dione-4-(p-methylphenyl) pyrrolidine was used for an X-ray crystallographic analysis to confirm our project on spiro pyrrolidine compounds. The title compound crystallizes in the triclinic space group, P1. In the crystal structure, the pyrrolidine ring adopts a half-chair conformation. In the crystal packing, symmetry-related molecules are linked by N-H…O and C-H…O dimer interactions. Apart from these interactions, the molecular packing is further stabilized by C-H…π and π…π interactions.

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In the title compound, C₃₀H₂₃NO₄, the molecule includes two spiro junctions connecting acenaphthene rings and the pyrrolidine moiety. The acenaphthene ring atoms (C2, C7-C17) and (C3, C18-C28) make dihedral angles of 87.0(1) and 81.3(1)°, respectively, with the pyrrolidine ring system. The pyrrolidine ring exhibits an envelope conformation. In the crystal, packing is stabilized by C-H…π and π-π interactions.

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A structure determination of C₂₆H₂₁N₂O₄ has shown that the molecule consists of two spiro junctions involving oxindole, acenaphthene and pyrrolidine ring systems. The least-squares plane through the pyrrolidine ring atoms is almost perpendicular to that through the acenaphthene ring atoms. The pyrrolidine ring adopts a half-chair conformation. In the crystal, molecules are stabilized by intramolecular C-H…O interactions.

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Z-2-Amino-1-phenyl-3-phenylsulfonylprop-2-en-1-one crystallizes in the orthorhombic space group Pna2₁ with a = 9.3161(8), b = 9.9450(8), c = 15.2434(13)Å, V = 1412.3(2)ų and Z = 4. The structure was solved by direct methods (SHELXS-97) and refined to a final R value of 0.028 for 2799 reflections [R(int) = 0.029]. The title compound has a Z geometry about the ethene double bond. Intermolecular hydrogen bond formation between the nitrogen hydrogen atoms and the oxygen atoms of the sulfone as well as the NH₂ hydrogen atoms and the carbonyl groups leads to a polymeric structure.

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The title compound, C₁₂H₂₄O₂·C₆H₆N₂O, crystallized in the triclinic space group P1, with cell parameters a = 5.4694(7)Å, b = 34.636(7)Å, c = 5.045(1)Å, α = 91.94(2)°, β = 92.19(2)°, γ = 90.48(1)Å and Z = 2. The nitrogen atom of the pyridine ring of the nicotinamide hydrogen-bonds to the hydroxy group of the lauric acid. The complexes form dimers through hydrogen bonds between the amide groups. The dimers are laterally packed to form a bilayer. The bilayers are stacked to form a lamellar structure. The hydrocarbon chain has an all-trans conformation.

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The crystal structure of the title salt was determined by X-ray diffraction. The compound crystallizes in a monoclinic space group, C2, with cell parameters a = 43.023(3)Å, b = 5.8504(5)Å, c = 16.6159(13)Å, β = 93.776(2)°, and Z = 4; the final residual factor, 0.0678, is for 7078 reflections.

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The crystal of the title compound, C₂₀H₂₁ClN₂O₄·HCl·H₂O, belongs to space group Pccn with cell dimensions a = 30.76(1), b = 11.795(4), and c =11.524(4)Å. The final R value is 0.051. The title molecule as a whole takes an extended conformation with the benzodioxole and chlorophenyl groups being placed on opposite sides with respect to the line through the two nitrogen atoms in the piperazine ring. The dioxole moiety adopts a slightly puckered envelope conformation.

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In the title compound, C₁₂H₉N₃, the two benzonoid rings are each planar, but slightly twisted with respect to each other with a dihedral angle of 1.79(6)°. Intermolecular N-H…N hydrogen bonds stabilize the crystal structure by causing the formation of a supramolecular architecture.

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The crystal structure of o-sulfophenylfluorone (SPF) was determined by X-ray diffraction. This compound crystallizes in monoclinic, space P2₁/c with a = 10.5722(6), b = 15.6153(9), c = 17.216(1)Å, β = 91.420(1)°, V = 2841.2(3)ų, Z = 4. The final R value is 0.046 for 5242 reflections (I > 2σ(I)). The structure takes a dihedral formation consisting of xanthene and benzene sulfonic rings and tautomers exist with a zwitterionic character.

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The structure of H₂6-Me₂-Me₂bpb (1,2-bis(6-methylpyridine-2-carboxamido)-4,5-dimethylbenzene) was determined by X-ray crystallography. The molecule is twisted with the dihedral angle between two pyridyl rings of 56.39(4)°.

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The structure of the title compound, [C₂₆H₂₉N₂O₅]·PF₆·H₂O (= [LH]·PF₆·H₂O), was confirmed by low-temperature single-crystal analysis. The crystal system belongs to triclinic with a space group of P1. The crystal structure reveals that the three-dimensional skeleton of [LH]⁺ adopts an approximate S-shape, and the intermolecular hydrogen bond between the quinoline nitrogen atoms of the adjacent molecules leads to form a helical 1-D polymer expanded along the b-axis.

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A new bioactive intermediate, 1-benzhydrylpiperazine, crystallizes in monoclinic space group P2₁/c with cell parameters a = 10.171(8)Å, b = 9.599(5)Å, c = 15.526(13)Å, β = 107.861(2)° and Z = 4. The piperazine ring is in the chair conformation.

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The title compound was synthesized and the structure was investigated by X-ray crystallography. The compound crystallizes in the monoclinic crystal class in the space group P2₁/c with cell parameters a = 12.864(18)Å, b = 7.536(10)Å, c = 17.643(19)Å, β = 132.195(6)°, Z = 4. The structure exhibits an intramolecular hydrogen bond of the type O-H…O.

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The reaction between CuCl₂·2H₂O and 4,5-diazafluoren-9-one (dafone) in a 1 M HCl solution resulted in a mononuclear copper(II) complex, [Cu(dafone)₂Cl₂]·2H₂O. Crystallographic studies show that the Cu(II) ion is octahedrally coordinated to two chloride ions and four nitrogen atoms in two dafone molecules.

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The title complex, [(PPh₃)₂Ag(μ-N₃)₂Ag(PPh₃)₂], has been synthesized and structurally characterized by single-crystal X-ray diffraction. The silver atoms are joined through a double μ_1,3-azido (N₃) bridge. To each silver atom are also coordinated two P atoms from two triphenylphosphine molecules. The coordinated polyhedron around silver is a distorted tetrahedron.

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The title complex, [(ca₂ph)Cu(μ-I)₂Cu(ca₂ph)] {ca₂ph = N,N′-bis(trans-cinnamaldehyde)-phenylenediimine}, has been synthesized and structurally characterized by single-crystal X-ray diffraction. This complex has a dinuclear structure where two copper(I) ions are doubly bridged by iodine substituents. The ca₂ph acts as a bidentate ligand coordinating via two N atoms to the copper. The coordination geometry around the Cu atom is a distorted tetrahedron formed by two N atoms from ca₂ph and two iodine substituents. The distance between the two copper atoms is 2.5992(15)Å.

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The title compound, [Cu(C₁₂H₁₂N₂S₂)₂]⁺(PF₆)^-, crystallizes in the monoclinic system, space group P2₁/c, with cell constants a = 10.1636(9)Å, b = 15.0684(8)Å, c = 18.7741(14)Å, β = 90.747(7)° and Z = 4. The copper(I) ion is coordinated by four N atoms from two bidentate 6,6′-dimethylsulfanyl-2,2′-bipyridyl ligands. The CuN₄ unit has a distorted tetrahedral geometry with the N-Cu-N angles ranging from 80.45(19)° to 139.8(2)°.

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The title compound, C₁₇H₂₀N₆OS, crystallizes in the triclinic system, space group P1, with cell constants a = 6.166(1)Å, b = 8.874(2)Å, c = 16.850(3)Å, α = 80.89(3)°, β = 86.71(3)°, γ = 73.35(3)° and Z = 2. The piperazine ring adopts a chair conformation. A strong conjugation effect of the lone pair of the tertiary N atom with the π-electron system of the pyrimidine ring is observed. The molecular packing is influenced by the weak C-H…O intermolecular hydrogen bonds.

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The crystal structure of 2-(1-methyl-1H-3-indolyl)nicotinonitrile C₁₅H₁₁N₃ was determined. The compound crystallizes from a methanol and chloroform solvent mixture in the triclinic system, space group P1 with the following unit-cell parameters: a = 7.018(1), b = 8.399(1), c = 20.362(3)Å, α = 90.731(4)°, β = 90.149(5)°, γ = 103.467(6)° , Z = 4, V = 1167.1(3)ų. The crystal structure was solved by direct methods and refined by full-matrix least squares to a final R-value of 0.058 with 4338 unique reflections.

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The title compound, C₃₆H₃₃N₃O₅, crystallizes in the space group P1 with one molecule in the asymmetric unit. The pyrrolidine ring adopts a twisted conformation. The molecular structure is stabilized by intramolecular C-H…O interactions and the crystal packing is determined by the intermolecular N-H…O hydrogen bonds and C-H…O interactions.

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The crystal structure of bis(2-diethoxycarbonylethanyl-8-hydroxyquinolinato-N,O) copper(II), Cu(C₁₇H₁₈NO₅)₂, was determined by X-ray diffraction analysis. The compound crystallizes in the triclinic space group P1 with two molecules per unit cell. The cell parameters are a = 6.0177(10)Å, b = 14.307(2)Å, c = 19.848(3)Å, α = 100.423(3)°, β = 97.987(3)°, γ = 93.783(3)°, V = 1657.1(5)ų. The structure was refined to the final R1 = 0.060, and revealed that a 2:1 complex between the ligand and Cu(II) is formed. The geometry of Cu(II) is distorted square-planar.

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The crystal structure of sodium guaiazulene sulfonate hemihydrate was determined by X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P2₁/c with four molecules per unit cell. The cell parameters are a = 23.271(4)Å, b = 7.1965(12)Å, c = 8.8334(15)Å, β = 93.178(3)°, V = 1477.0(4)ų. The structure was refined to the final R1 = 0.092. It reveals that the compound has the layer structure, stacked with hydrophobic interactions at one side and Coulomb interactions at the other side.

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The title compound, C6H12O5S2, consists of a six-membered dithiane ring with two O atoms bonded to each S atom and a methoxymethyl group at the 2-position. It belongs to the space group P2₁/c with cell parameters a = 10.1876(19), b = 5.9263(11), c = 15.835(2)Å, β = 95.930(13)°. Short intra- and intermolecular C-H…O contacts are observed.

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In the title complex, C₂₄H₃₂N₂O₆Pd, Pd(II) ion, is coordinated bidentately to N atoms of the macroring and monodentately to O atoms of the acetate ligands, in a square-planar geometry. The etheric oxygens of the macroring are not bonded to the metal ion, but are interestingly bonded to each hydrogen of the benzylic CH₂ groups. On the other hand, beside of the intramolecular C-H…O bonds, the strong intramolecular N-H…O hydrogen bonds, between the two acetate oxygens and N atoms of the macroring, also contribute to stabilization of the molecular structure. It belongs to the space group Pbca with cell parameters a = 14.1507(6), b = 16.9866(7), c = 20.4128(11)Å.

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The crystal structure of CuL₂ (HL = 3-hydroxy-N′-(propan-2-ylidene)-2-naphthohydrazide) was determined by an X-ray diffraction method. The coordination polyhedron around the copper(II) is better described as a elongated octahedron. The four-coordinated Cu(II)L₂ fragments are arranged via weak intermolecular Cu-O and C-H…π interactions; as a result, a 1D ladder type chain was constructed running along the a direction. Furthermore, 2D ladder type frameworks were facilitated by weak non-covalent interactions, such as C-H…O, C-H…π and π…π interactions.

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The inclusion ability of N,N′,N″-trihydroxyisocyanuric acid 1 as a host is reported together with the X-ray crystal structure of a representative inclusion compound with formula 1·3(N,N-dimethylformamide). The latter crystallizes in the triclinic space group P1 with unit-cell parameters a = 8.7938(1)Å, b = 10.5744(2)Å, c = 10.8076(2)Å, α = 91.731(1)°, β = 109.910(1)°, γ = 95.785(1)° and Z = 2. Each solvent molecule is hydrogen bonded via its carbonyl oxygen atom to one of the hydroxyl groups of 1. Crystal packing was used to rationalise the observed thermal desolvation behavior of the inclusion compound.

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In the title compound, C₂₂H₁₉N₂OCl, the dihydropyridimine (DHPM) ring adopts a sofa conformation. The chlorophenyl moiety is oriented perpendicular with respect to the hetero ring. The molecules are joined by N-H…O intermolecular hydrogen bonds, forming centrosymmetric dimers. The crystal packing is stabilized by weak C-H…O, N-H…Cl and C-H…π (arene) interactions.

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The title compound, C₁₉H₂₂N₂O₅, was synthesized by the reaction of 4-nitrophthalo-nitrile and di-tert-butylmalonate. The compound crystallizes in orthorhombic P2₁2₁2₁; a = 5.9831(1)Å, b = 14.7805(2)Å, c = 23.0614(3)Å. The tert-butyl groups show large amplitudes of internal rotational motion. In the solid state, the molecules are linked by O-H…O hydrogen bonds to form an infinite one-dimensional chain along the a-axis.

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The crystal structures of (R)-2-phenoxypropionic acid (R-PPA)-2-aminobutanoic acid (ABA) diastereomers were determined, and correlated with their physicochemical properties. The R-PPA molecules have a previous structure, but the enantio-ABA molecules have a novel restricted structure. The molecular-recognition systems show a similar form, except for the orientations of the ethyl groups against the phenyl groups.

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The crystal structure of ethane-bridged bis(Zinc octaethylporphyrin) has been determined. The molecules display a twisted bivalve shape, which are organized into nano-rods in the crystal. The molecules are stacked infinitely with π-π interactions. It is considered that the interactions are fairly strong because of its higher decomposition point.

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The crystal structure properties of triazene-1,3-di(2-methoxyphenyl) are: ortorhombic, space group Pbca with a = 10.897(2), b = 15.078(3), c = 16.471(3)Å, Z = 8, R1 = 0.0409 and wR2 = 0.0922 with 2060 reflections (I > 2 σ(I)).

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The title complex, [Cu(μ-I)(nca₂dab)]₂ [nca₂dab is N,N′-bis(2-nitrocinnamaldehyde)-2,2′-diiminobiphenyl], has a dimeric structure where two copper(I) ions are doubly bridged by iodo substituents. The nca₂dab acts as a bidentate ligand, coordinating via two N atoms to the copper. The coordination geometry around the Cu atom is a distorted tetrahedron formed by two N atoms from a bidentate diimine ligand and two iodio substituents. The distance between the two Cu atoms is 2.6971(7)Å. The ligand adopts a Z,Z configuration.

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The crystal of the complex [Co(DMP)₂(N₃)]·ClO₄ (DMP = 2,4-dichloro-6-[(2-dimethylaminoethylimino)methyl]phenol) was synthesized and its structure characterized by an X-ray single-crystal determination. The complex consists of a [Co(DMP)₂(N₃)]⁺ cation and a disordered perchlorate anion. The Co^III atom in the cationic moiety is six-coordinated in an octahedral coordination.

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The title compound (C₂₈H₂₇NO₂) crystallizes in monoclinic space group P2₁/c with a molecule in the asymmetric unit. The structure was solved by direct methods and refined by full-matrix least-squares procedures to final R = 0.0788 and wR = 0.2022 using 3083 reflections. The pyrrolidine and cyclohexane rings adopt envelope and chair conformations, respectively. The molecules are stabilized by C-H…O type intra and intermolecular interactions in addition to van der Waals forces.

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The title complexes, [Ag(bpy)(PPh₃)]X (1: X = PF₆, 2: X = ClO₄), contain a bidentate 2,2′-bipyridine (bpy) ligand and a monodentate triphenylphosphine (PPh₃) ligand, which were determined by the X-ray diffraction method. The coordination geometry of the Ag atom is distorted trigonal with two N atoms from 2,2′-bipyridine and one P atom from triphenylphosphine (PPh₃).

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5 β,6 β-Epoxy-4 β,27-dihydroxy-1-oxo-22R-witha-2,24-dienolide (C₂₈H₃₈O₆) was isolated from the leaves of Withania somnifera. The structure of the withanolide was established by spectral analysis and X-ray diffraction studies as withaferin A. The compound crystallizes in the orthorhombic space group P2₁2₁2₁ with unit-cell parameters: a = 10.697(1), b = 12.344(2), c = 18.714(2)Å, Z = 4. The crystal structure was solved by direct methods and refined to R = 0.0382 for 2471 observed reflections. The ring conformations are: A twist-boat, B half-chair, C chair, D envelope, E distorted sofa. The twist along the length of the steroid nucleus is negligible [C19-C10…C13-C18 = 1.9°]. Both hydroxy groups are involved in hydrogen bonding.

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(25R)-Spirost-5-en-3 β-acetate (C₂₉H₄₄O₄) crystallizes in monoclinic space group P2₁ with a = 14.559(2), b = 6.212(3), c = 14.847(7)Å; β = 100.22(2)°, Z = 2, D_cal = 1.148 Mg/m³. The structure was solved by direct methods and refined by full-matrix least-squares procedures to a final R-value of 0.0513 for 2176 observed reflections. The six-membered A, C and F rings adopt the chair conformation, whereas rings B and D are in the half-chair conformation. Ring E is in the envelope conformation. The A/B ring junction is quasi-trans, while ring junctions B/C and C/D are trans fused about the C8-C9 and C13-C14 bonds, respectively. The D/E ring junction is cis. The molecule is slightly convex towards the β side, with an angle of 10.7(2)°. Cohesion of the molecules in the unit cell can be attributed to van der Waals interactions.

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The present crystal structure of 2,12-dichlorocyclododecanone was determined by X-ray analysis. The 12-membered ring has 422-symmetry, containing eight torsion angels having synclinal conformations of approximately 65° (average 68.05°); the other four torsion angels conforming antiperiplanar conformations are the average of 160.7°, respectively. The effects of the carbonyl group and the Cl atoms on the conformation of the ring are also discussed.

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The title compound was synthesized and the structure was investigated by X-ray methods. The compound crystallizes in orthorhombic crystal class in the space group Pbca with cell parameters a = 7.0310(4)Å, b = 16.0290(17)Å, c = 18.602(2)Å, Z = 8. The structure exhibits inter and intramolecular hydrogen bonds of the type C-H…O and O-H…O.

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The title compound crystallizes in triclinic crystal class under the space group P1. The molecular structure shows the presence of intermolecular hydrogen bonds of the type N-H…O and C-H…O in the crystal packing.

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The compound 3-(2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl)-2-(4-hydroxyphenyl)-thiazolidin-4-one was synthesized. The compound crystallizes in the monoclinic system with space group P2₁/n, and the cell parameters are a = 12.297(8)Å, b = 12.153(8)Å, c = 14.399(8)Å, β = 93.329(3), Z = 4, V = 2148.2(2)ų. The final residual factor is R1 = 0.0648. The compound exhibits an intermolecular hydrogen bonds of type O-H…O.

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