Tris(2-benzimidazylmethyl)amine was crystallized with the aromatic acid 3,5-dinitrobenzoic acid to afford a molecular inclusion complex. Its structure was determined by an X-ray crystal-structural analysis. The crystal structure consisted of discrete dimeric molecular complexes joined together by N(5)…N(6) intermolecular hydrogen bonds between pairs of centrosymmetrically related benzimidazole rings of the hosts. The intermolecular hydrogen bonds and π-π stacking interactions play important roles in the solid-state packing of these organic acid-base salts.

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The title compound crystallized in the monoclinic space group C2/c with cell parameters a = 30.812(4), b = 10.840(2), c = 12.401(2)Å, β = 106.83(1)°, V = 3964.6(11)ų, Z = 8, D_cal = 1.278 Mg/m³ at T = 293 K. The structure was solved by direct methods, and refined by full-matrix least-squares procedures to final R = 0.0595 and wR = 0.1867 for 2799 reflections. The steric repulsion between the cyclohexane ring and the phenyl substituents at C2 and C6 makes the bond lengths and bond angles slightly abnormal. The cyclohexane ring adopts a twist-boat conformation and the phenyl rings occupy an equatorial orientation. The carboxylate groups are planar with the end methyl atom deviating from planarity. An inter O-H…N, some C-H…O type of intra and intermolecular and an intra C-H…π interactions play a role in stabilizing the molecules in the unit cell.

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The complete structure of synthetic Daijisong, the Hayatine or (±)-Curine dimethiodide, was established unequivocally by a single-crystal X-ray analysis. Daijisong crystallizes as a trihydrate in the system, triclinic space group P1. Hayatine dimethiodide appeared as a mixture of (S)-(S) and (R)-(R) enantiomers according to the space group determined from crystallographic data (P1).

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The title compound (C₂₄H₄₃N₃O₄) was synthesized and characterized by the X-ray diffraction method. It crystallizes in the monoclinic space group P2₁ with cell parameters a = 11.253(14)Å, b = 10.249(6)Å, c = 11.762(15)Å, β = 96.891(2)°, Z = 2. The final R factor is 0.0764.

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The structure of the title compound, [Mn(TPP)(t-BuOH)₂][ClO₄], has been determined by an X-ray diffraction method. Four N atoms of the porphyrin and two tert-butanols are coordinated to the Mn(III) ion. Long Mn-O(axial) distances of 2.299(4) and 2.287(4)Å and typical Mn-N(equatorial) distances of 1.988(4) - 1.995(4)Å lead to a tetragonal distortion. The O1-Mn-O2 bond angle is 175.06(14)°.

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1,4-Bis(2-iodo-4,5-dimethylphenyl)-1,3-butadiyne has been synthesized and structurally characterized by X-ray crystallography. Its crystal structure is triclinic with the space group P1 and Z = 1. The cell parameters are a = 7.387(4)Å, b = 7.832(4)Å, c = 9.408(5)Å, α = 66.32(2)°, β = 78.75(3)°, γ = 64.38(3)°, and V = 449.3(4)ų. The substituents between the terminal benzene rings have a coplanar transoid-configuration. The packing diagram shows the intermolecular van der Waals interactions of type I…I.

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The crystal structure of a dinuclear zinc(II) complex of a tripodal ligand-bearing pyridylmethyl and p-nitrophenol pendant arms, 2-[(bis(1-hydroxy-4-nitrobenzyl)aminoethyl)]pyridine (1), has been determined by X-ray diffraction. The crystal structure reveals that this complex is a centrosymmetric dinuclear complex in the solid state; the geometry around each zinc atom is trigonal bipyramid.

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The crystal structure of N-[(6-methoxy-4-oxo-1,4-dihydroquinolin-3-yl)methyl]-2,2-dimethylpropanamide (2) was determined by X-ray diffraction analysis. The compound crystallized in the triclinic system, space group P1, with cell parameters of a = 7.829(3)Å, b = 8.995(4)Å, c = 10.646(5)Å, α = 85.86(2)°, β = 86.99(1)°, γ = 88.00(2)°, and Z = 2. The structure was refined by full-matrix least-squares to final values of R1 = 0.049 and wR2 = 0.103. The intermolecular hydrogen bonds of the type N-H…O were observed in the structure.

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Crystals of 4-dimethylaminoazobenzene-4′-sulfonyl-L-tryptophan dimethylsulfoxide solvate (Dabs-Trp·DMSO) are monoclinic, space group P2₁ with a = 12.941(6)Å, b = 7.760(3)Å, c = 14.131(7)Å, β = 103.161(8)° and Z = 2. The structure was solved by direct methods (SIR88) and refined to a final R value of 0.058 for 3152 reflections (I > 2.00σ(I)). The molecular geometries and conformations are comparable to the typical values of azobenzene and L-tryptophan. The DMSO molecule is involved in the intermolecular hydrogen bonds with the sulfonamide NH and the carboxyl OH groups of different Dabs-Trp molecules. The hydrogen-bonded chains propagate along the b axis, and are constructed from molecules related by a two-fold screw axis. The sulfonamide S=O and the carboxyl C=O groups do not participate in hydrogen bonding.

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The title compound was synthesized from the reaction of Kemp’s imide acid with L-prolinol. It crystallized in tetragonal space group P4₁2₁2 with cell parameters a = 11.893(2)Å, c = 23.730(3)Å and Z = 8. The structure exhibits an intramolecular hydrogen bond of the type C=O…HO between one imide carbonyl group and a hydroxyl group in the L-prolinol moiety, and also an intermolecular hydrogen bond of the type NH…O.

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(2S,5R)-2-(tert-Butyl)-5-phenyl-5-(cyclopentyl-1-ol)-1,3-dioxolan-4-one has been synthesized by (S)-mandelic acid as a chiral controller. The crystal structure reveals that the phenyl ring and the tert-butyl group are on the same side of the planar five-membered ring, and a quasi-one-dimensional zigzag chain structure was formed through O…O hydrogen bonds.

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The structure of the tetradentate Co(III) complex was determined by the X-ray diffraction method. Four N atoms of the 1,2-bis(2-pyridine-2-carboxamido)benzene (bpb^2-) ligand and two chloro ligands are coordinated to the Co(III) atom with a Cl-Co-Cl angle of 176.18(7)°. The coordination geometry of the Co atom is distorted octahedral(Oh).

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A key intermediate in the synthesis of original organosilicon ascorbic acid derivatives, 6-(phtalimidomethyldimethylsilanyl)hexan-1-ol crystallizes in a triclinic form, P1. The unit-cell dimensions at 296 K are a = 7.807(8), b = 10.145(4), c = 11.886(4)Å, α = 93.53(3)°, β = 105.84(4)°, γ = 89.77(5)°, V = 903.8(10)ų, D_x = 1.174 g/cm³, and Z = 2. The R value is 0.0657 for 2662 observed reflexions.

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The complex cis-[PdCl₂{Te(CH₂CH₂NMe₂)₂}], synthesized by the reaction of Na₂PdCl₄ with Te(CH₂CH₂NMe₂)₂ in methanol, contains an N,Te-chelated Pd^II center with a distorted square-planar coordination geometry. The Pd-Cl bond lengths are rather different at 2.2965(14)Å (Cl trans to N) and 2.3888(12)Å (Cl trans to Te); the Pd-Te bond is relatively short at 2.5078(6)Å. One 2-dimethylaminoethyl substituent at tellurium remains uncoordinated.

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The title compound, C₁₄H₁₆N₃Br, crystallizes in the monoclinic system, space group P2₁/n, with cell constants a = 11.8837(5)Å, b = 8.3762(3)Å, c = 13.9106(6)Å, β = 105.889(4)Å and Z = 4. The partially saturated imidazoline ring adopts a half-chair conformation. The guanidine part of the molecule is planar with full delocalization of the π-electrons and formal positive charge between three C-N bonds and three possible proton positions.

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C₁₅H₁₆O₂N₂ is monoclinic, C2/c. The unit-cell dimensions at 293 K a = 16.987(2), b = 11.4745(17), c = 14.268(2)Å, β = 96.017(4)°, V = 2765.7 (7)ų, D_x = 1.231 g/cm³, and Z = 8. The R value is 0.043 for 2432 reflections. The cyclopropyl ring is oriented to minimize repulsions between the benzyl and pyrimidine rings. Apart from one intermolecular hydrogen bond, the packing of molecules in the crystal is entirely due to van der Waals forces.

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The crystal structure of [pyda·H][Tl(pydc)₂(H₂O)]·4H₂O, (pyda·H = 2,6-diaminopyridinum), (pydc = 2,6-pyridinedicarboxylate), has been determined by the X- ray diffraction method. This compound crystallizes in the triclinic system, space group P1, with two molecules per unit cell. The unit cell dimensions are a = 6.614(6), b = 13.430(12), c = 14.015(13)Å, α = 68.908(16), β = 77.020(18), γ = 82.007(18)°, V = 1129.4(18)ų. The final R value is 0.0419 for 4965 measured reflections. The resulting Tl(III) complex forms a crystal in which the thallium atom is at the center of a distorted pentagonal bipyramidal arrangement consisting of six donor atoms of the two tridentate ligands of [pydc]^2- and one water molecule. There is also one [pyda·H]⁺ unit as a counter ion.

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The crystal structure of [pyda·H][V(pydc)O₂], (pyda·H = 2,6-diaminopyridinum), (pydc = 2,6-pyridinedicarboxylate) has been determined by the X-ray diffraction method. This ionic complex crystallizes in the monoclinic system, space group P2₁/m, with two molecules per unit cell. The unit-cell dimensions are a = 8.1489(11), b = 6.3515(8), c = 13.5190(18)Å, β = 91.962(3)°, and V = 699.30(16)ų. The final R value is 0.0389 for 1185 measured reflections. The resulting V(V) complex forms a crystal in which the vanadium atom is at the center of a distorted trigonal bipyramidal arrangement consisting of three donor atoms of the a tridentate ligand of [pydc]^2- and two oxygen atoms. There is also one [pyda·H]⁺ unit as a counter ion. This ionic complex is held together by both ion-pairing and hydrogen-bonding forces.

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Molecules of the title compound (alternative name, benzaldehyde-2-carboxyphenylhydrazone), C₁₄H₁₂N₂O₂ adopt an E configuration about the azomethine C=N double bond. The molecule is almost planar and the dihedral angle between the planes of phenyl and carboxy phenyl rings are only 4.9(1)°. The crystal structure is stabilized by the two intermolecular O2-H…O1 hydrogen bonds between O atoms and the π-π interactions between the phenyl rings.

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The title compound, C₈H₈F₃N₃O₄S₂, is a diuretic-antihypertensive agent. The crystal belongs to space group P2₁ with cell dimensions a = 7.637(1), b = 8.664(1), c = 9.747(1)Å, and β = 110.29(1)°. The final R value is 0.044. The thiadiazine ring takes an envelope conformation. Three C-F bond lengths of the trifluoromethyl group are significantly different.

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The crystal structure of (R)-2-phenoxypropionic acid complex of (R)-pipecolic acid has been determined. In the crystal packing, the hydrophobic and hydrophilic layers are well separated along the a-axis. The shallow pocket on the hydrophobic layer accommodates the hydrophobic side of pipecolic acid. The carboxy group of pipecolic acid is intermolecular hydrogen-bonding to the carboxy groups of phenoxypropionic acid.

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The preparation and structural characterization by x-ray diffraction are given for a new cyclohexaphosphate, [C₈H₁₂N]₄Li₂P₆O₁₈·4H₂O. This compound crystallizes in the triclinic space group P1, with cell parameters a = 12.816(3)Å, b = 9.625(7)Å, c = 19.529(9)Å, α = 97.01(4)°, β = 100.10(5)°, γ = 89.97(5)°, Z = 2, V = 2353(2)ų. Its crystal structure was determined and refined to a final R = 0.042 for 10336 independent reflections. The atomic arrangement can be described as a layer organization built by P₆O₁₈ rings, lithium and water molecules. Between these layers, C₈H₁₂N organic cations are located, giving rise to a three-dimensional network.

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The zinc(II) complex (1) with a tripodal ligand, N-(4-nitro-2-hydroxy)phenylmethyl-N-(2-pyridylethyl)-N-(pyridylmethyl)amine, HNE, was prepared and its structure was determined by X-ray crystallography. The crystal structure reveals that complex [Zn(NE)Cl], 1, is a neutral mononuclear zinc(II) complex with a distorted square-pyramidal geometry.

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The title compound was synthesized and its structure characterized by X-ray diffraction. This compound crystallizes in monoclinic space group P2₁/n with cell parameters a = 7.3400(4)Å, b = 11.4484(5)Å, c = 23.342(1)Å, β = 91.5490(8)°, and Z = 4; the final residual factor is R = 0.048 for 4152 reflections.

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(S)-(+)-5-nitronaproxen (5-nitro-(S)-(+)-6-methoxy-α-methyl-2-naphthalenacetic acid) I was synthesized to study its SHG property. The compound crystallizes in the monoclinic system and has been characterize as follows: P2₁, a = 7.8950(6)Å, b = 7.4518(5)Å, c = 22.4176(16)Å, β = 99.494(2)°, Z = 4, V = 1300.81(16)ų, D_c = 1.405 Mg/m³. A powder SHG measurement indicates that the SHG response of the title compound I is about 1.5-times that of urea.

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C₈H₁₁Cl₂ N₅ is monoclinic, P2₁/n. The unit-cell dimensions at 293 K are a = 9.3569(9), b = 13.6832(14), c = 18.4879(19)Å, Å = 98.411(2)°, V = 2341.6(4)ų, D_x = 1.408 g/cm³, and Z = 8. The R value is 0.043 for 4129 reflections. The monoclinic unit cell contains two crystallographic independent molecules, A and B. The Cl(1) and Cl(4) ions are coordinated to 5 and 6 N atoms, respectively. In the crystal, there are two hydrogen bonds between N5A and N3B:N5B and N3A of the neighboring molecules, and constitute the major intermolecular attraction and packing force. These two molecules make a centro-symmetric dimer.

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The reaction of [HgCl₂] with a self-assembling system ligand LH₂, [pyda·H₂] [pydc] (pyda = 2,6-pyridinediamine and pydc·H₂ = 2,6-pyridinedicarboxilic acid), in aqueous solution afforded a polymeric Hg(II) complex, {[pyda·H][HgCl(pydc)]·H₂O}_n, in high yield. X-ray crystallography was used to investigate the resulting Hg(II) complex. The binuclear units of the complex are linked into an infinite system via additional Hg-O bonds. This compound crystallizes in the triclinic system, space group P1, with one molecule per unit cell. The unit cell dimensions are a = 7.078(2), b = 10.152(3), c = 10.784(3)Å, with α = 96.107(6), β = 99.163(7) and γ = 101.792(6)°. The final R value is 0.0538 for 2837 measured reflections. The coordination number around each Hg(II) atoms is six, with a distorted octahedral geometry.

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Crystals of a disiloxane compound that contain bithiophene and N-7-azaindole functional groups, 1,3-bis(5,5′-N-7-azaindolyl-[2,2′]bithiophenyl-3-yl)-1,1,3,3,-tetraphenyl-disiloxane, were grown from a diethylether solution, and the crystal structure was determined. The crystal system is triclinic with a space group of P1.

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The crystal structure of 2-phenyl-2H-phthalazine-1-one was determined. Each ring of phthalazine formed by C3-C4-C5-C6-C7-C8 and N1-N2-C1-C2-C7-C8 is planar with a dihedral angle of 3.7(1)°. The phenyl ring is not in the same plane with phthalazine. The dihedral angle between the phenyl ring and phthalazine is 53.0(1)°. The phenyl ring is twisted according to phthalazine.

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The crystal structure of the hydrous form of capillarisin has been determined. Some conformational changes are observed when the molecule transforms between hydrous form and anhydrous form. The lengths of the O2-C1 and O2-C10 bonds, which have an effect on the stability for hydrolysis, show more asymmetry in hydrous form than those in anhydrous form. The crystal structure is stabilized by intermolecular hydrogen bonds via a solvent molecule.

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A dinuclear piperazine-bridged (6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11]tetraaza-cyclotetradecinato)zinc(II) complex was synthesized and characterized by X-ray crystallography. The complex crystallizes in triclinic crystal system under the space group P1 (#2) and Z = 1 with a = 11.700(1)Å, b = 12.908(1)Å, c = 9.607(1)Å, α = 102.787(9)°, β = 111.273(8)°, γ = 64.431(7)°, V = 1216.0(2)ų. The bridging piperazine keeps its chair conformation and the two nitrogen atoms in the para positions of the six-member ring coordinate to zinc(II) atoms to form a dinuclear complex.

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The title compound, C₂₂H₃₁N₃O₂, consists of a 19-membered triaza-crown ether ligand with two O atoms and three N atoms. It belongs to the space group C2/c with cell parameters a = 26.753(3), b = 9.1004(18), c = 19.160(3)Å and β = 115.950(12)°. The macrocyclic ring contains N-H…O hydrogen bonds. The relative macrocyclic inner-hole size is estimated to be 1.93 Å.

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A solid complex of manganese picrate with N-methyl-2-{2′-[(methylphenylcarbamoyl)methoxy][1,1′]binaphthalenyl-2-yloxy}-N-phenylacetamide, (L), was studied by X-ray diffraction methods. The molecular structure shows that the Mn(II) ion is six-coordinated by four oxygen atoms from the L and two from two unidentate picrates.

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C₂₅H₂₇BF₂O₈ is monoclinic, P2₁/c. The unit-cell dimensions at 293 K are a = 9.425(1), b = 7.313(1), c = 34.990(3)Å, β = 95.520(2)°, V = 2400.5(5)ų, D_x = 1.395 g/cm³, and Z = 4. The R value is 0.058 for 1937 (>2σ) reflections. The molecules in the crystal are packed by C-H…O and C-H…F intermolecular contacts and van der Waals forces.

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The title compound was synthesized and its structure was characterized by X-ray diffraction at look. This compound crystallizes in monoclinic space group P2₁/c with cell parameters of a = 12.012(9)Å, b = 5.464(4)Å, c = 34.19(2)Å, β = 96.341(16)°, and Z = 4 ; the final residual factor is R = 0.0699 for 6360 reflections.

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The crystal of the title compound, C₁₇H₁₆N₄O₂, belongs to space group P2₁/n with cell dimensions of a = 14.841(1), b = 7.1537(8), c = 15.663(2)Å, and β = 114.057(4)°. The final R value is 0.055. The pyrazole ring takes a slightly twisted conformation with the two nitrogen atoms being located on the opposite side of the plane defined by three other atoms in the ring. The dihedral angle between this ring and the pyridine and benzene rings are 53.4(1) and 57.2(1)°, respectively.

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The crystal of the title compound, C₂₂H₂₄ClFN₄O₃, belongs to space group P1 with cell dimensions of a = 8.928(1), b = 9.717(2), c = 12.604(2)Å, α = 93.31(1), and β = 97.12(1), and γ = 101.47(1)°. The final R value is 0.053. The quinazoline and benzene rings are nearly coplanar. The conformation is maintained by an intramolecular C-H…N hydrogen bond. The morpholine ring is almost perpendicular to the quinazoline ring.

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The title compound is an antimalarial agent. The crystal of the hydrochloride salt, C₁₂H₁₃ClN₄·HCl, belongs to space group P2₁/c with cell dimensions of a = 11.138(4), b = 8.408(3), c = 14.676(6)Å, β = 100.24(2)°. The final R value is 0.069. The dihedral angle between the pyrimidine and phenyl rings is 63.6(1)°. The N1 atom is protonated.

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