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1.
The molecular structure of the 4-amino-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5(4H)one monohydrate was determined by X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. C2/c with Z = 4 in the unit cell. The title compound is not planar. The dihedral angle between the thiophene and 1,2,4-triazole rings is 73.4(5)°. In the crystal structure, the molecules are connected by intermolecular N–H···O, N–H···N, O–H···O, and C–H···N type hydrogen bonds. The N–H···N and C–H···N hydrogen bonds link the molecules into infinite chains along the c axis. 相似文献
2.
Abstract The crystal structure of title compound has been determined. The compound crystallizes in the triclinic system with space
group P-1, lattice parameters; a = 9.2938 (5) ?, b = 11.9992 (7) ?, c = 25.5918 (13) ?, α = 91.343 (2)°, β = 95.8360 (10)°,
γ = 101.005 (2)°, V = 2784.3 (3) ?3, Z = 4, X-Ray analysis reveals that the molecular backbone consists of tricyclic system with the central seven-membered ring
in twisted chair-like conformation.
Graphical abstract The crystal structure of 1,5-bis(4-methoxyphenyl)-3a-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-3aH-benzo[b][1,2,4]oxadiazolo[4,5-d][1,4]thiazepine
was first determined by single-crystal X-ray diffraction which reveals that the molecular backbone consists of a tricyclic
system with the central seven-membered ring in twisted chair-like conformation
. 相似文献
3.
Abstract
The crystal structures of the compounds 1-phenyl-2-(1H-1,2,4-triazolo-yl)-3-phenyl-propen-1-one (2), and 2,4-diphenyl-3-(1,2,4-triazolo-yl)-1H,4H-1,5-benzothiazepine (3) were obtained by single crystal X-ray diffraction. Compound 2 crystallizes in the triclinic system with space group P − 1, a = 8.5553(17) ?, b = 9.6229(19) ?, c = 9.924(2) ?, α = 106.16(3)°, β = 108.03(3)°, γ = 105.14(3)°, V = 690.1(2) ?3, Z = 2. The compound 3 crystallizes in the orthorhombic system with space group Pbca, a = 12.904(3) ?, b = 15.864(3) ?, c = 19.140(4) ?, α = 90°, β = 90°, γ = 90°, V = 3918.3(14) ?3, Z = 8. H-bonds and π–π stacking are the main non-bonding interactions in the molecular structure. Details of the synthesis, structures, and spectroscopic properties of the two compounds are discussed. 相似文献4.
H. Tanak 《Crystallography Reports》2013,58(7):1103-1106
The crystal structure of the title compound C14H12N4OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group $P\bar 1$ with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 Å]. 相似文献
5.
Sanjay Dutta Sergey M. Dibrov Cody J. Higginson Thomas Hermann 《Journal of chemical crystallography》2011,41(10):1573-1578
Abstract
The title compound 1 has been prepared from the condensation product of a silyl protected amino-oxazoline lactam (3) and Cbz-protected l-tryptophan (4) after hydrogenolysis of the carboxybenzyl protection group. The synthesis and crystal structure of 1 is described. The compound crystallized from DMSO in the monoclinic system, P21 space group with unit cell parameters a = 9.4029(25), b = 6.2828(12), c = 20.681(45), and β = 96.505(16), Z = 2 and a cell volume of V = 1213.9(2) ?3. In the crystal lattice, 1 forms an extensive hydrogen bonded framework consisting of interconnected dimeric chains. 相似文献6.
Dunru Zhu Xiaolei Zhu Li Xu Sichang Shao S. Shanmuga Sundara Raj Hoong-Kun Fun Xiaozeng You 《Journal of chemical crystallography》2000,30(6):429-432
The 4-(p-methoxyphenyl)-3,5-bis(4-pyridyl)-1,2,4-triazole has been synthesized and its crystal structure has been determined by X-ray diffraction methods. It crystallizes in the monoclinic space group P21/n, with a = 12.5832(6) Å, b = 7.0512(5) Å, c = 18.4669(12) Å, = 96.826(1)°, and Dcalc = 1.345 g cm–1 for Z = 4. In the structure, two pyridyl rings, phenyl ring, and triazole ring do not share a common plane. The most favored orientation of the pyridyl rings in the crystal is that their planes are inclined toward opposite directions with respect to the triazole ring. 相似文献
7.
Molecular and crystal structures of 2-amino-5-benzoyl-4-(2-nitrophenyl)-3-cyano-4,5-dihydrothiophene
V. N. Nesterov L. N. Kuleshova A. A. Samet A. M. Shestopalov 《Crystallography Reports》2000,45(2):251-254
The crystal structure of 2-amino-5-benzoyl-4-(2-nitrophenyl)-3-cyano-4,5-dihydrothiophene is determined by X-ray diffraction
analysis. The unit cell parameters are as follows: a = 10.878(2) Å, b = 12.890(3) Å, c = 13.539(4) Å, α = 108.15(2)°, β = 99.26(2)°, γ = 107.13(2)°, V = 1656(2) Å3, d
calcd = 1.410 g/cm3, Z = 4, and space group P1ˉ. The molecules occupy two systems of independent positions in the crystal. Similar to the compounds studied earlier in
this series, the o-nitrophenyl substituent has a synperiplanar orientation relative to the hydrogen atom at the C(4) atom of the heterocycle.
__________
Translated from Kristallografiya, Vol. 45, No. 2, 2000, pp. 282–285.
Original Russian Text Copyright ? 2000 by Nesterov, Kuleshova, Samet, Shestopalov. 相似文献
8.
Chunyi Liu Zuoxiang Wang Hailian Xiao Yan Lan Xiaomin Li Songpei Wang Jie Tang Zhengping Chen 《Journal of chemical crystallography》2009,39(12):881-884
Abstract
The title compound, 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole was synthesized by reaction of diphenylphosphazoanilide with N-acetyl-N′-(2-pyridoyl)hydrazine. Crystals suitable for X-ray analysis were obtained from a mixed solution of water and ethanol in a one-to-one volume ratio. The crystal is orthorhombic, space group P212121 with crystallographic parameters: a = 19.414(4) Å, b = 17.172(3) Å, c = 7.4850(15) Å, β = 90.00°, μ = 0.079 mm−1, V = 2495.3(8) Å3, Z = 8, Dc = 1.258 g/cm3, F(000) = 992, T = 295(2) K. The X-ray results showed that in the crystal structure of the title compound, the 1,2,4-triazole, pyridine and benzene rings are not coplanar. 相似文献9.
S. T. Malinovskii M. Z. Krimer E. P. Styngach Yu. M. Chumakov 《Crystallography Reports》2000,45(2):248-250
The crystal structure of the title compound is determined by X-ray diffraction studies. The structure is solved by the direct method. The experimental data are obtained on a DAR-UMB diffractometer by the θ-θ/2θ scan technique using MoK α radiation. The crystal is monoclinic, a = 17.913(3) Å, b = 17.239(3) Å, c = 5.501(5) Å, γ = 74.4(3)°, space group P21/a, Z = 4 for C17H22N4O, and ρcalcd = 1.211 g/cm3. The molecule consists of the phenyl and triazole rings and the dimethylamino, carbonyl, and isopropyl groups attached to the rings. The dihedral angle between the rings is 67.4°. The carbonyl oxygen atom and the triazole ring are in the trans position relative to each other. The N-C-C-O torsion angle is 172.8°. The molecule is in the Z isomeric form. 相似文献
10.
Sharma G. Anthal S. Deshmukh M. B. Mohire P. P. Bhosale T. R. Sudarsanakumar C. Kant R. 《Crystallography Reports》2021,66(7):1233-1237
Crystallography Reports - The structure of 3,3'-[(3-sulfanylphenyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one) : 5-methyl-1,3-thiazol-2(3H)-imine was determined by X-ray crystallography. It... 相似文献
11.
Sharma Devinder K. Subbulakshmi K. N. Narayana B. Sarojini B. K. Anthal Sumati Kant R. 《Crystallography Reports》2017,62(7):1148-1151
Crystallography Reports - 2-(4-Chlorophenyl)-3-(phenylamino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one, C20H14N3OSCl was synthesized and its crystal structure was determined by... 相似文献
12.
The synthesis and spectral identification of 1-(4-fluorobenzyl)-2-(4-cyanophenyl)-1H-benzimidazole-5-carbonitrile (1) have been reported. IR, 1H NMR, and EI mass spectral analysis were used for its spectral identification. The structure of 1 was confirmed by X-ray crystallographic studies. Intramolecular hydrogen bond occurs between the imidazole nitrogen and one of hydrogen of the florobenzene. The crystal packing is governed by C–HN intermolecular hydrogen bonds. The molecular structure observed in crystal and the optimised geometries at the HF level by doing semi-empirical and ab initio calculations were compared. 相似文献
13.
The reaction of 3-(methylthio)-5-propanoyl-1,2,4-triazine with p-chlorophenylhydrazine hydrochloride is completed within 5 min at room temperature in ethanol leading to p-chlorophenylhydrazone of 3-(methylthio)-5-propanoyl-1,2,4-triazine 1 in good yield. Title compound, 1 (R = C2H5, R1 = Cl, Z = SCH3), C13H14N5SCl, crystallizes in the monoclinic system, space group P21/n, with cell constants a = 12.5206(6) Å, b = 9.3122(8) Å, c = 12.8524(9) Å, and = 98.822(5)°, Z = 4, T = 293 K, Dcal = 1.381 g cm–3. The structure was solved by direct methods and refined to R value of 0.0671 for 1,679 reflections. The molecule as a whole has an almost planar conformation and possesses (E) configuration with respect to the C=N double bond. The crystal structure is stabilized by a weak N(13)–H(13)···N(2) intermolecular hydrogen bond and significant stacking, characteristic for -electron systems. 相似文献
14.
C24H21N3O2 is orthorhombic,P212121,a = 15.1342(3),b = 14.1692(3),c = 9.6533(3) Å,Z = 4,D
m = 1.23 g cm–3. The structure was solved by direct methods, and refined to anR of 0.048 (R
w = 0.068) for 1831 observed reflections. An intramolecular hydrogen bond is present. The conformation of the seven membered ring is boatlike with a quasi-mirror plane through N(1). 相似文献
15.
Yun-Feng Liu Wen-Jun Liang Xin-Hang Li Sheng-Nan Liu Ya-Qing Liu 《Molecular Crystals and Liquid Crystals》2014,593(1):253-260
Two chalcone compounds, namely (E)-1-phenyl-3-[(2,4,6-trimethylphenyl)]prop-2-en-1-one (1) and (E)-1-phenyl-3-[(4-trifluoromethylphenyl)]prop-2-en-1-one (2), have been synthesized and structurally characterized by elemental analysis, 1H NMR spectrum, and single-crystal X-ray diffraction analysis. The chalcone molecules in (1) and (2) have the common skeleton of 1,3-diaryl-2-propen-1-one and adopt an (E)-configuration about the C = C double bonds. In addition, X-ray analysis reveals that the π···π stacking interactions are well observed in the crystal structure of (1) and (2). 相似文献
16.
Molecular and crystal structure of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one, C15H13N3O4, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 10.0313(8) Å, b = 9.0372(5) Å, c = 15.5964(14) Å, β = 96.926(7)∘, Z = 4, Dx = 1.42 g/cm3, μ (Mo-Kα) = 0.105 mm−1, and space group is P 21/c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4σ (I). The crystal structure is stabilized by C–H⋅sO type inter-molecular, C–H⋅sN and C–H⋅sO type intra-molecular, π–π stacking and edge to face (C–H⋅s π-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from −180∘ to +180∘ in every 10∘ separetely and then molecular energy profile is calculated and construed. 相似文献
17.
S. Anthal A. Sambyal T. K. Razdan A. Kumar Rajnikant V. K. Gupta 《Crystallography Reports》2014,59(2):217-221
The title compound, 5-(3-nitrophenyl)-3,7-diphenyl-4H,6H-1,2-diazepine (C23H19N3O2), was synthesized, in 76% yield, by one-pot multicomponent solid-phase reaction of 3-nitrobenzylidene phenyl ketone, acetophenone and hydrazine, using the catalyst bismuth nitrate, co-catalyst ZnCl2, adsorbed on neutral alumina, at 110°C. The compound was characterized by spectral methods and X-ray diffraction studies. The crystals are monoclinic, space group P21/c: a = 12.186(2), b = 14.769(3), c = 11.046(2) Å, β = 115.023(3)°, Z = 4; R = 0.0418 for 2576 observed reflections. The diazepine ring assumes a twist chair conformation. The dihedral angles between the mean planes through the diazepine ring and the nitrophenyl rings and two phenyl are: 89.19(5)°, 45.85(5)° and 20.80(6)°, respectively. The crystal structure is stabilized by C-H…N, C-H…O, C-H…π hydrogen bonds and π-π-stacking interactions. 相似文献
18.
P. P. Haasbroek D. W. Oliver A. J. M. Carpy 《Journal of chemical crystallography》1998,28(11):811-814
The azlactone of 6-chloroveratraldehyde 3 (4-(2-chloro-4,5-dimethoxybenzylidene)-2-methyl-5-oxazolone) was synthesized from 6-chloroveratraldehyde 2 and its structure investigated using X-ray crystallographic and nuclear magnetic resonance methods. Compound 3 crystallized in the P21/c (#14) space group (Z = 4) with cell dimensions a = 9.148(2), b = 22.938(2), c = 6.707(1) Å, and = 111.50(2)°. The X-ray study shows that azlactone 3 exists as the Z-isomer and crystallizes as a planar structure, i.e., both the phenyl and azlactone ring systems, as well as the functional groups attached to them, lie in the same plane. The 1H and 13C NMR spectral values also support the formation of the Z-isomer only, during the synthesis of 4-(2-chloro-4,5-dimethoxybenzylidene)-2-methyl-5-oxazolone. 相似文献
19.
Andrzej Maślanskiewicz Tadeusz Glowiak Henryk Chojnacki Leszek Skrzypek Adam Niedbala 《Journal of chemical crystallography》1995,25(4):165-169
The crystal and molecular structures of two isomeric 3,4- and 4,3-chloro-(methylthio)quinolines have been determined. For 3-chloro-4-(methylthio)-quinoline (3-Cl–4-MeS–Q); triclinic, space group
,a=7.199(3),b=7.919(3),c=8.921(3) Å, =89.74(3), =74.29(3), =78.55(3)°. For 4-chloro-3-(methylthio)quinoline (4-Cl–3-MeS–Q): monoclinic, space group P21/n,a=12.860(4),b=5.424(2),c=13.434(4) Å, =90.84(3)°. The values of the Cl...S distance as well as those for the Cl–C–C(S) and (Cl)C–C–S angles indicate the attractive interaction between ortho-situated heteroatoms in isomer 4-Cl–3-MeS–Q contrary to the effects observed in the case of 3-Cl–4-MeS–Q. The conclusions were confirmed by calculations of atomic charges withab initio method 4-31G basis set, which show positively charged sulfur atom in 4-Cl–3-MeS–Q and negatively charged sulfur in 3-Cl–4-MeS–Q.Part XXX in the series of Azinyl Sulfides. 相似文献
20.
Simon G. Bott Alan P. Marchand Kaipenchery A. Kumar Dongxia Xing 《Journal of chemical crystallography》1999,29(1):15-18
The title compound crystallizes in the monoclinic space group, P21/n; a = 9.0024(5), b = 5.8135(3), c = 15.2232(8) Å, = 91.153(4)° Z = 4; and R = 0.050 based on 853 observed, unique reflections. The structure consists of two fused five-membered triazole rings, oriented relative to each other at 152°. 相似文献