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1.
Zhu-Ping Xiao Rui-Qin Fang Tian Liu Xu-Dong Wang Ze-Jun Huang Mei-Lin Liao 《Journal of chemical crystallography》2011,41(8):1214-1217
Abstract
The title compound, C17H14ClF2NO2, crystallizes in monoclinic space group P21/c with unit cell dimension of a = 16.276(3) ?, b = 7.5030(15) ?, c = 13.812(3) ?, α = 90°, β = 111.11(3)°, γ = 90° and Z = 4. The structure of the title compound reveals a Z configuration with respect to the C=C double bond in aminoacrylate fragment. The molecule is stabilized by intramolecular N–H···F and N–H···O hydrogen bonds. In the ethyl 2-aryl-3-arylaminoacrylates, electronic properties of the substituents in the aniline motif clearly affected the attached C–N bond length, and such effect is very little relative to Z-/E-configuration with respect to the C=C double bond. 相似文献2.
Amit Trivedi Neetha S. Gowda Yogesh Naliapara M. A. Sridhar J. Shashidhara Prasad Anamik Shah 《Journal of chemical crystallography》2011,41(6):774-778
Abstract
The synthesis of a novel unsymmetrical dihydropyridine, bearing carboxy methyl and carbomethoxy groups at C(3) and C(5), respectively, has been achieved by applying the modified Hantzsch-type condensation, which involves the Michael addition of Knoevenagel adduct with an enamine. The product obtained was characterized by spectroscopic techniques and finally confirmed by X-ray diffraction studies. The title compound C17H19NO3 crystallizes in Monoclinic crystal class in space group P21/c with cell parameters a = 9.9130(12) ?, b = 7.3320(5) ?, c = 22.018(3) ?, β = 109.637(3)°, V = 1507.2(3) ?3 and Z = 4. The final residual factor R 1 = 0.0642. The structure exhibits both intra and inter-molecular hydrogen bonding of the type C–H···O and N–H···O. The pyridine ring gives boat conformation. 相似文献3.
Chun-nian Xia Wei-xiao Hu Wei Zhou Guo-hong Wang 《Journal of chemical crystallography》2008,38(8):583-586
Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation of protocatechualdehyde with monoheptyl-malonate and recrystallized from
benzene, was confirmed by single-crystal X-ray diffraction (CCDC 272827). The compound crystallizes in triclinic space group
Pī with cell parameters a = 5.296(3) ?, b = 10.711(13) ?, c = 13.870(4) ?, α = 98.84(7)°, β = 90.97(4)°, γ = 96.77(7)° and
Z = 2. The structure is the E isomer and its packing is stabilized by intermolecular O–H···O and C–H···O hydrogen bonds.
Index Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation, was confirmed by single-crystal X-ray diffraction showing its structure
is in E isomer and its packing is stabilized by hydrogen bonds.
相似文献
4.
Abstract
The synthesis, characterization and crystal structure of the title compound, (S)-2-(2-hydroxynaphthalen-6-yl)-N-((pyridin-4-yl)methyl) propanamide, is described. The salt is enantiomerically pure and crystallize in the orthorhombic P212121 chiral space group with a = 7.9174(13) ?, b = 11.1583(18) ?, c = 11.2600(18) ?. Each molecule is linked to four neighboring molecules through the O–H···O and N–H···N hydrogen bonds into a supramolecular helical chain. The O–H···O and N–H···N hydrogen bonds lead to 24-membered open rings. Chains are further connected into layers via extensive interchain H···O and H···C short contacts. 相似文献5.
Carol A. Ellis Edward R. T. Tiekink Julio Zukerman-Schpector 《Journal of chemical crystallography》2008,38(7):513-517
Abstract The title organic salt comprises a (E)-4-[2-(4-hydroxyphenyl)vinyl]-1-methylpyridinium cation, a 3-nitro-phenoxide anion and a solvent water molecule of crystallisation.
The anions and water molecules aggregate to form supramolecular chains facilitated by charge-assisted O–H···O hydrogen bonds
and these form layers which are interspersed by layers of cations. Interactions between layers include O–H···O hydrogen bonding,
as well as C–H···O and C–H···π contacts; π···π and C–H···O contacts are found within layers of cations. The compound crystallizes
in the monoclinic space group P21/n with a = 15.018(7) ?, b = 7.328(2) ?, c = 17.571(7) ?, β = 112.342(15)°, and Z = 4.
Index Abstract A layer structure comprising alternating anions/water molecules and cations associated via charge-assisted O–H···O hydrogen
bonding as well as C–H···O, C–H···π and π···π contacts is found in (II)
. 相似文献
6.
Abstract
The crystal structure of the title compound, 3β-hydroxy-16α-methylpregn-5-en-20-one, C22H34O2, was determined by direct methods using single crystal X-ray diffraction data. The compound crystallizes in the triclinic space group P1 with unit-cell parameters: a = 6.235(1) ?, b = 6.282(1) ?, c = 12.877(3) ?, α = 96.672(4)°, β = 98.746(4)°, γ = 106.838(4)°, Z = 1. The structure was refined by full-matrix least-squares to R = 0.0573 for 2,196 observed reflections. Rings A and C of the compound are in chair conformation whereas ring B is in half-chair conformation. Ring D is in envelope conformation. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C8–C9 and C13–C14 bonds, respectively. The steroid nucleus has a small twist, as shown by the C19–C10···C13–C18 pseudo-torsion angle of 8.0°. Molecules are connected via C–H···O hydrogen bonds to form straight chains along the c-axis of the unit cell. The straight chains are packed together to form layers. 相似文献7.
Arzu Özek Çiğdem Albayrak Mustafa Odabaşoğlu Orhan Büyükgüngör 《Journal of chemical crystallography》2009,39(5):353-357
Abstract The crystal structure of C14H12ClNO2 was determined by X-ray analysis. It crystallizes in the triclinic space group Pc with a = 12.5346(10) ?, b = 4.5101(3) ?, c = 12.0534(11) ?, α = 90.00o, β = 113.669(6)o, γ = 90.00o, Z = 2, Dx = 1.393 mg/m3, μ (MoKα) = 0.298 mm−1. The title compound is photochromic and molecule is non-planar. It adopts a phenol–imine tautomeric form with a strong intramolecular
O–H···N hydrogen bond and a strong intermolecular C–H···O hydrogen bond. Minimum energy conformations AM1 were calculated
as a function of the three torsion angles θ1(C10–C9–N1–C8), θ2(C9–N1–C8–C1) and θ3(N1–C8–C1–C6), varied every 10°. As in the X-ray experiment results, molecule has an angle that makes it non-planar between
two aromatic rings in AM1 optimized geometry.
Graphical Abstract Molecular and crystal structure of [(E)-2-[(3-chlorophenylimino)methy])-4-methoxyphenol], C14H12ClNO2, have been determined by single crystal X-ray diffraction study, and conformational analysis of the title molecule with respect
to the selected torsion angle has been achieved by AM1 semi-empirical calculations.
相似文献
8.
Zhu-Ping Xiao Li-Cheng Yi Tian-Fang Yi Kai-Shuang Xiang Ze-Jun Huang Hai-Liang Zhu 《Journal of chemical crystallography》2012,42(4):323-329
Abstract
Crystalline hydrate of the title compound (5), C19H26N2O5·2(H2O), was structurally characterized by single crystal X-ray diffraction. It crystallizes in monoclinic system space group P 21/c with a = 7.3987(7) ?, b = 17.8691(16) ?, c = 17.0022(13) ?, β = 112.944(3)°, V = 2070.0(3) ?3, Z = 4, R 1 = 0.0592, wR 2 = 0.1016, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with 3,4-dimethoxybenzene ring, making a dihedral angle of 0.860(69)°. Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R 78(36) and R 46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings parallel to the (011) plane. These sheets are further linked into a three dimensional network by C–H···π interactions. Nine 3-(3,4-dimethoxyphenyl)furan-2(5H)-ones were synthesized and fully characterized by elemental analysis, MS and 1H NMR. All of them were evaluated for antimicrobial activities against three Gram-positive organisms and a Gram-negative organism, and compound 5 was the most active against Staphylococcus aureus ATCC 25923. 相似文献9.
Abstract Proton transfer occurred during co-crystallization of 1,2-(4-pyridyl)ethane with 2-(4-hydroxyphenylazo)benzoic acid to yield
a salt comprising a 1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions. Centrosymmetrically
related anions associate by charge-assisted O–H···O hydrogen bonds to form 24-membered {···OC3N2C4OH}2 synthons. These are connected into a supramolecular polymer via charge-assisted N–H···O hydrogen bonds involving the 1,2-bis(4-pyridinium)ethane
dications. The compound crystallizes in the triclinic space group P−1 with a = 8.517(4) ?, b = 9.110(5) ?, c = 10.477(5) ?, α = 96.850(13)°, β = 94.446(12)°, γ = 104.946(10)° and Z = 1 {two anions and a dication}.
Index Abstract Supramolecular chains mediated by charge-assisted O–H···O and N–H···O hydrogen bonding are found in the salt containing a
1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions.
相似文献
10.
Abstract
The title compound (I), 4-(2,4-dihydroxybenzlideneamino)-5-methyl-2H-1,2,4-triazol-3(4H)-one was characterized by single crystal X-ray diffraction. This crystal is monoclinic, space group P21/c with a = 10.1447(7) ?, b = 7.0972(3) ?, c = 14.6726(10) ?, β = 98107(5)°, V = 1045.85(11) ?3, Z = 4, D c = 1.487 g/cm3, F 00 = 488, R = 0.039 and wR = 0.1025, S = 1.003, T = 293 (2) K. The title molecule is planar: the angle between the triazole ring and benzene ring is 179.1(1)°. The crystal structure contains two intramolecular (O–H···N and C–H···O) and three intermolecular interaction (O–H···N, N–H···O, and C–H···O). In addition, there is also π–π interactions. 相似文献11.
Brahim Bennani Abdelali Kerbal Brahim El-Bali Michael Bolte 《Journal of chemical crystallography》2009,39(6):466-468
Abstract The crystal structure of the title compound, C11H11NOS, was determined by an X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P21/c with cell parameters a = 10.533(2) ?, b = 12.7826(19) ?, c = 7.6491(17) ?, β = 107.997(17)°, V = 979.5(3) ?3 and Z = 4. The S containing heterocycle adopts a sofa conformation, whereas the 5-membered ring adopts an envelope conformation.
The crystal packing is characterized by weak C–H···N contacts and π-stacking interactions.
Graphical Abstract The title compound, 3-methyl-3a,4-dihydro-3H-thiochromeno[4,3-c]isoxazol was synthesized by an 1,3 dipolar cycloaddition reaction
and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that the aromatic 6-membered ring
is planar, whereas the ring containing the S atom adopts a sofa conformation and the 5-membered ring an envelope conformation.
The methyl group is in an equatorial position.
相似文献
12.
Wen-Hui Li 《Journal of chemical crystallography》2009,39(6):449-452
Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The compound crystallizes in the triclinic space group P − 1 with unit cell dimensions a = 6.9360(14) ?, b = 10.070(2) ?, c = 12.267(3) ?, α = 84.39(3)°, β = 86.10(3)°, γ = 80.50(3)°, V = 839.8(3) Ǻ3, Z = 2, R
1 = 0.0724, and wR
2 = 0.1720. X-ray structure determination reveals that the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
Index Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The molecule of the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
相似文献
13.
H. R. Manjunath S. Naveen C. S. Ananda Kumar S. B. Benaka Prasad M. A. Sridhar J. Shashidhara Prasad K. S. Rangappa 《Journal of chemical crystallography》2012,42(5):504-507
Abstract
The title compound, C23H23FN3O2 has been synthesized and the structure was investigated by X-ray diffraction studies. The compound crystallizes in the triclinic crystal class in the space group P[`1]P\overline{1} with cell parameters a = 9.345(2) ?, b = 10.940(3) ?, c = 11.986(4) ?, α = 72.349(6)°, β = 68.106(18)°, γ = 66.867(5)°, Z = 2 and V = 1027.8(5) ?3. The hydantoin ring adopts a planar conformation and is affected by the π conjugation. The pyrrolidine and piperidine rings in the bicyclo octane moiety adopt envelope and chair conformations respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O, C–H···O and C–H···N. One of the oxygen atoms attached to the hydantoin ring simultaneously accepts two hydrogen bonds to form a three centered hydrogen bonding pattern. 相似文献14.
Ambika Sambyal R. K. Bamezai T. K. Razdan Vivek K. Gupta 《Journal of chemical crystallography》2011,41(6):868-873
Abstract
The title compound, (2S,6R), Ethyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (C32H30N2O2), was synthesised by the reaction of benzaldehyde, aniline and ethylacetoacetate, in the presence of l (−) proline–Fe(III) complex, formed in situ, at room temperature. The compound was characterized by spectral methods and X-ray diffraction studies. The compound crystallizes in the triclinic space group P − 1 with the following unit-cell parameters: a = 9.651(4), b = 10.909(5), c = 13.737(7) ?, α = 106.597(7), β = 108.664(8), γ = 99.779(6)°, Z = 2. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at 100 K and refined by full-matrix least-squares procedures to a final R-value of 0.0633 for 3415 observed reflections. The 1,2,5,6-tetrahydropyridine ring exhibits a flat boat conformation. The structure has intra- and intermolecular hydrogen bonds of the type N–H···O, C–H···O and C–H···π, which help to stabilize the crystal structure. 相似文献15.
Günseli Turgut Cin Seda Demirel Topel Abban Cakıcı Arzu Özek Yıldırım Ahmet Karadağ 《Journal of chemical crystallography》2012,42(4):372-380
Abstract
Two novel ferrocenyl substituted N-acetyl-2-pyrazolines, N-acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline (3) and N-acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline (4), have been synthesized and characterized by FTIR, 1H-NMR, 13C-NMR techniques, elemental analysis and X-ray structure analysis. Thermal properties of these compounds have been determined by TGA, DTA and DSC analysis. Compound 3 (C19H18N2O2Fe) crystallizes in the monoclinic space group P21/c and Z = 4, with a = 8.6970(4) ?, b = 18.4725(9) ?, c = 11.0041(5) ?, β = 110.942(3)°. Compound 4 (C19H18N2OSFe) crystallizes in the orthorhombic space group Fdd2 and Z = 16, with a = 84.242(2) ?, b = 13.5416(5) ?, c = 5.9405(2) ?, β = 90°. In terms of crystal packing, each compound shows different molecular arrangement, which are stabilized by C–H···O intermolecular weak hydrogen bonds, and/or C–H···π interactions. 相似文献16.
Núbia Boechat M?nica M. Bastos Lindalva C. Maciel Warner B. Kover Solange M. S. V. Wardell James L. Wardell 《Journal of chemical crystallography》2011,41(6):874-879
Abstract
The compounds, N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-chlorophenyl}acetamide (1: X = Cl) and N-{2([(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-bromo-phenyl}acetamide (1: X = Br), are isostructural. The molecules are near ‘‘V’’ shaped with the angles between the two aromatic planes ca. 84° in each case. The various intermolecular interactions, namely N–H···O, N–H···N, N–H···F, and C–H···N hydrogen bonds and C–H···π, C–Cl···π and C–O···π interactions, generate 3-D arrays. Compound (1: X = Cl) crystallizes in the monoclinic space group P21/c with a = 16.9032(7) ?, 10.2193(4) ?, c = 7.5227(4) ?, β = 100.179(3)° and Z = 4. Compound (1: X = Br) crystallizes in the monoclinic space group P21/c with a = 17.2119(4) ?, 10.2167(2) ?, c = 7.5677(2) ?, β = 100.326(2)° and Z = 4. 相似文献17.
Sheng-Qin Chen Fei Ding Yi-Chao Zhang Fang-Ming Liu 《Journal of chemical crystallography》2011,41(4):514-518
Abstract
The crystal structure of the product (Z)-2-((Z)-((Z)-1,3-diphenyl-2-(1H-1,2,4-triazol-1-yl)allylidene)amino)phenyl N-hydroxybenzimidothioate (4) was obtained by single crystal X-ray diffraction. The title compound, C30H23N5OS (4), crystallizes in the triclinic space group, P-1, with unit cell parameters a = 8.3306(17) ?, b = 11.394(2) ?, c = 14.560(3) ?, α = 78.75(3)o, β = 89.96(3)o, γ = 70.56(3)o, Z = 2. In the crystal structure, adjacent molecules are linked by O–H···N hydrogen bonds. H-bonds and π–π stacking are the main non-bonding interactions in the molecular structure and give support to molecular packing stability. In addition, the structure is supported by a weak intermolecular C–H···Cg π-ring interaction. Detail of the synthesis, structures, and spectroscopic properties of the title compound is discussed. 相似文献18.
J. E. Drake M. B. Hursthouse M. E. Light R. Maheshwari K. G. Ojha R. Ratnani 《Journal of chemical crystallography》2008,38(7):553-556
Abstract Bis(2-amino-5-fluoro-3-methylphenyl)disulfide was obtained by oxidation of 2-amino-5-fluoro-3-methylbenzenethiol and was characterized
by elemental analysis, IR and 1H-NMR spectroscopy. The X-ray structure was determined. Crystal data: C14H14N2F2S2: Monoclinic, P21
/n, a = 11.8268(3), b = 9.5770(3), c = 12.3977(3) ?, β = 98.079(2)°, V = 1390.29(7) ?, Z = 4. The supramolecular structure arises because the NH2 groups form three center S···H···F hydrogen bonds and two center N–H···F and N–H···S hydrogen bonds.
Index Abstract Inter- and Intra-Molecular Hydrogen Bonding in Bis(2-amino-5-fluoro-3-methylphenyl)disulfide
J. E. Drake1, M. B. Hursthouse2, M. E. Light2, R. Maheshwari3, K.G. Ojha3, R. Ratnani3*
Bis(2-amino-5-fluoro-3-methylphenyl)disulfide is linked into a three-dimensional frame work by a combination of intermolecular
N–H···F and N–H···N and intramolecular N–H···S hydrogen bonds. The supramolecular structure arises because the NH2 groups form three center S···H···F hydrogen bonds and two center N–H···F and N–H···S hydrogen bonds.
相似文献
19.
Zhu-Ping Xiao Zhi-Yun Peng Zhu-Xiang Liu Li-Hua Chen Hai-Liang Zhu 《Journal of chemical crystallography》2011,41(5):649-653
Abstract
The title compound, C17H13NO6, was synthesized and structurally characterized by elemental analysis, MS, 1H NMR and single crystal X-ray diffraction. It crystallizes in monoclinic system space group C 2/c with a = 27.981(6) ?, b = 12.996(3) ?, c = 8.0900(16) ?, β = 91.06(3)°, V = 2941.4(10) ?3, Z = 8, R 1 = 0.0675, wR 2 = 0.1626, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with p-methoxybenzene ring and forms a dihedral angle of 87.2(1)° with the nitrobenzene ring. O–H···O Intermolecular hydrogen bonds link pairs of molecules into centrosymmetric dimers, making a graph set motif of R 22(10). The dimers are further assembled into a chain of edge-fused R 44(34) rings running along the [001] direction. The final three-dimensional supramolecular architecture is stabilized by weak π–π interactions. 相似文献20.
S. Rajeswari G. Venkatesa Prabhu D. Tamilvendan V. Ramkumar 《Journal of chemical crystallography》2009,39(9):650-654
Abstract A new mannich base 1-[(2,5-dioxopyrrolidin-1-yl)(phenyl)methyl] thiourea formed by the direct condensation of thiourea, succinimide
and benzaldehyde has been synthesized. The structure of this mannich base has been elucidated on the basis of micro elemental
analysis, IR, 1H NMR, 13C NMR, Mass and UV–Visible Techniques. The crystal structure of the title compound C12 H13 N3 O2 S was determined. It crystallizes in the monoclinic system, space group P21/c with a = 10.8234 (7) ?, b = 6.0355 (5) ?, c = 19.3692 (14) ?, β = 100.540(3)°, Z = 4 and V = 1243.94 (16) ?3. The structure was solved by the full-matrix least squares on F
2 and had a refined R value of 0.0465 for 1,964 observed reflections. The crystal structure is stabilized by strong intramolecular C–H···O, C–H···S
interactions and inter molecular N–H···O and S···S interactions.
Graphical Abstract This paper describes the spectroscopic and crystallographic studies of the title compound which is essential in ascertaining
the structure of this new compound.
相似文献