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1.
Engin Kendi Süheyla Özbey Meral Tunçbilek Rahmiye Ertan Hoong-Kun Fun Boon-Chuan Yip 《Journal of chemical crystallography》1994,24(11):747-751
The crystal and molecular structure of the title compound has been determined by direct methods, and refined to a finalR of 0.070 for 1466 observed reflections. The compound crystallizes in space group P2l/n with cell dimensionsa=10.706(8),b=21.127(11),c=12.038(10) Å, Z=4.1,4-dihydropyridine ring adopts a boat shaped conformation. The flavon molecule is planar and it's phenyl ring is almost perpendicular to the 1,4-DHP. The C36 atom of the allyl group shows disorder. 相似文献
2.
The crystal structures of difluoro[2-(4-methoxyphenyl)-3-oxo-3-phenylpropanalato]boron(III), [BF2(C16H13O3)], and bis[2-(4-methoxyphenyl)-3-oxo-3-phenylpropanalato]copper(II), [Cu(C16H13O3)2], have been determined by single-crystal X-ray diffraction methods. The structures were solved by direct methods and electron density calculations and were refined by the full-matrix least-squares method. Difluoro[2-(4-methoxyphenyl)-3-oxo-3-phenylpropanalato]-boron(III) crystallizes as yellow rhombs in the monoclinic space groupP21/c witha=11.429(3),b=11.364(4),c=11.412(4) Å,=92.19(2)°,V=1481.0(8) Å3 andZ=4. A total of 2754 unique reflections were collected. Of these 1342 were considered observed [I>3(I)] leading to a finalR-value of 0.045. Boron is tetrahedrally coordinated to the two fluorine atoms and to two oxygen atoms of the bidentate 2-(4-methoxyphenyl)-3-oxo-3-phenylpropanalato ligand, C16H13O
3
–
. Average bond distances: C-C (aromatic) 1.378(10) Å, B-O 1.473(7) Å and B-F 1.343(4) Å. bis[2-(4-Methoxyphenyl)-3-oxo-3-phenylpropanalato]copper(II) crystallizes as dark yellow-green plates in the monoclinic space groupC2/c witha=23.410(7),b=13.856(3),c=8.039(3) Å,=101.79(2)°,V=2553(1) Å3 andZ=4. Of the unique set of 3076 scanned reflections 2401 hadI>3(I) for whichR became 0.040. Copper is coordinated to four oxygen atoms, two from each of the two bidentate 2-(4-methoxyphenyl)-3-oxo-3-phenylpropanalato ligands, in a distorted square planar manner. The molecule hasC
2 symmetry. Average bond distances: C-C (aromatic) 1.383(6) Å and Cu-O 1.896(8) Å. The crystals of both compounds consist of monomeric molecular complexes held together by van der Waals forces. 相似文献
3.
The Crystal Structure of 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]Pyrrolidin-2-one
Luis A. Vizcaya Asiloé J. Mora Gerzon E. Delgado Ali Bahsas Uriel Mora Vladimir V. Kouznetsov 《Journal of chemical crystallography》2012,42(3):267-270
Abstract
The title compound, C18H20N2O2, a potential pharmaceutical agent, crystallizes in the monoclinic P21/n space group with unit cell parameters a = 11.157 (7) ?, b = 8.776 (6) ?, c = 16.460 (11) ?, β = 103.08 (3)°. The tetrahydroquinoline ring system formed by the fusion of the benzene ring and the piperidine ring via two carbon atoms is coplanar, with the later adopting a sofa conformation. The pyrrolidine group in position 4 adopts an envelope conformation. Dimers related by inversion centers and linked by hydrogen bonds of the type N–H···O form cycles described by the graph set R22(16). Additionally, the dimers connect through weak hydrogen bonds of the type C–H···O with graph set C(10) to form chains extending along [001]. 相似文献4.
Julie F. Glister Keith Vaughan Valerio Bertolasi 《Journal of chemical crystallography》2004,34(3):175-180
4-(E)-2-[3-(3-[(E)-2-(4-Cyanophenyl)-1-diazenyl]perhydrobenzo[d]imidazol-1-ylmethyl) perhydrobenzo[d]imidazol-1-yl]-1-diazenylbenzonitrile (1) has been synthesized by reac- tion of p-cyanobenzene diazonium chloride with a mixture of formaldehyde and trans-1,2-cyclohexanediamine. The crystal structure has been determined by single crystal X-ray diffraction analysis. The bis-triazene (1) does not adopt a folded conformation, unlike previously studied ethylenediamine analogues, and there is no indication of -stacking in the crystal packing. The dominant interaction between molecules is the van der Waal's attraction between cyclohexane rings. This result establishes the structure of the product of this diazonium coupling reaction as the 1-(1-imidazolidinylmethyl)imidazolidine derivative and not the alternate tetraazabicyclo[4.4.1]undecane derivative. Crystal data: 1 C29H34N10, orthorhombic, space group Pbca, a = 17.946(1), b = 13.106(1), c = 24.108(1) Å, V = 5670.6(3) Å3, for Z = 8. 相似文献
5.
X. L. Zhang 《Crystallography Reports》2013,58(1):119-121
A new complex CuL 2 [HL = 2-((E)-(2-(pyridin-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenol] was synthesized, and its structure (C28H22Br2Cl2CuN4O2, Mr = 740.76) was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the triclinic system, space group $P\bar 1$ , with a = 5.157(6), b = 12.090(1), c =12.310(1) Å, α = 113.962(2)°, β = 96.7910(10)°, γ = 90.0300(10)°, V = 695.4(8) Å3, Z = 1, R = 0.0481. The complex molecules are linked via the weak C-H...N hydrogen bonds, leading to the formation of one dimension (1D) chains along the a axis. 相似文献
6.
Jerry P. Jasinski John M. Jasinski Daniel J. Crosby 《Journal of chemical crystallography》2003,33(5-6):365-374
The crystal structures of the three fluorene related molecules, (I) 2-(9,9-dipropylfluorene-2-yl)-9,9-dipropylfluorene, [Exalite 384, C38H42], (II) 2-(1,1-dimethylpropyl)-7-{4-[(1,1-dimethylpropyl)-9,9-diethylfluoren-2-yl] phenyl}-9,9-diethylfluorene, [Exalite 404, C50 H58], and (III) 2-(4-ethylphenyl)-7-[7-(ethylphenyl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene, [Exalite 416, C54H58], have been determined. Structural details reveal a novel new bonding arrangement at the C2 atoms of symmetry-related fluorene moieties in all three molecules producing a linear type array with an inversion center connecting adjacent asymmetric units within each molecule. Exalite 384 is monoclinic, space group P21/c with a = 9.002(2) Å, b = 16.275(4) Å, c = 10.525(1) Å, = 103.05(1), and V = 1502.1(5) Å3 with Z = 4, for d
calc = 1.103 g/cm3. Exalite 404 is triclinic, space group P1 with a = 10.383(1) Å, b = 13.404(2) Å, c = 7.7007(9) Å, = 105.296(9), = 104.23(1), = 73.707(9), and V = 974.9(2) Å3 with Z = 2, for d
calc = 1.141. Exalite 416 is monoclinic, space group P21/c with a = 15.99(10) Å, b = 11.178(8) Å, c = 23.766(4) Å, = 104.21(4), and V = 4117(4) Å3 with Z = 4, for d
calc = 1.141 g/cm3. 相似文献
7.
The title compound, bis[2-[N-(2-chlorophenyl)formimidayl]-1-naphtholato]-(6Cl) copper(II), [Cu(C17H11NOCl)2] (1) was synthesized and its crystal structure was determined. The Compound 1 is monoclinic, space group P2 1/c with a = 9.146(3) Å, b = 18.724(3) Å, c = 16.230(2) Å, β = 96.46(1)°, V = 2761.8(11) Å3, Z = 4, D c = 1.503 g cm?3, μ(Mo Kα) = 1.020 mm?1, R = 0.0606 for 2361 reflections [I > 2σ(I)]. In the title compound, the Cu atom is coordinated by an N2O2 donor set from the imine-phenol ligand in a slightly distorted square planar coordination geometry, with the two phenolate O atoms being deprotonated. The Cu–O bond lengths are 1.878(4) and 1.889(4) Å, the Cu–N bond lengths are 1.980(5) and 1.985(5) Å. The angles O1–Cu–N1 and O2–Cu–N2 are 90.96(19) and 90.72(19)°, respectively. 相似文献
8.
Xue-Mei Li Cheng-Chu Zeng Yi-sheng Xu Hong Yan Da-wei Zheng Ru-Gang Zhong 《Journal of chemical crystallography》2006,36(6):357-363
3-[2-Oxo-2-(4-methyloxyphenylsulfonamidophenyl)ethylidene]-3,4-dihydro-1H-quinox-alin-2-one (4) was synthesized and characterized by 1H NMR,13C NMR, IR, and single-crystal X-ray diffraction techniques. The crystallographic results show that the composition of the title compound is C23H19N3O5S. It belongs to triclinic crystal system and P-1 space group, with a=7.273(6) ?, b=9.092(7) ?, c=15.928(13) ?; α=85.135(11)°, β=78.297(10)°, γ=84.619(11)°, V=1024.4(14) ?3, Z=2, D
c=1.457 mg/m3, μ = 0.201 mm−1, F(000)=468, R=0.0597, wR=0.1438.
Supplementary material
CCDC-281953 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge at www.ccdc.cam.ac.uk/retrieving.html or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44-1223-336033; e-mail: deposit@ccdc.cam.ac.uk. 相似文献
9.
合成制备了N-[[5-[[(1,4-二氢-2-甲基-4-氧-6-喹唑啉基)甲基]甲氨基]-2-噻吩基]羰基]-L-谷氨酸的一水合甲醇溶剂合物(C21H22N4O6S·CH3OH·H2O(化合物1)的晶体,通过单晶X射线衍射,红外,热重分析表征.分析其含有一个结晶水和一分子甲醇溶剂,晶胞参数为a=7.9730(16)nm,b=13.558(3)nm,c=11.412(2)nm,α=90°,β=91.12(3)°,γ=90°.采用Hirshfeld表面分析方法对分子间作用力分析.Hirshfeld表明作用分析得到的二维指纹图显示,其中O…H,N…H,C…H,S…H的作用力要强与C…O,C…N作用力,其中H…H作用力明显. 相似文献
10.
Hildson Batista Gene B. Carpenter Rajendra M. Srivastava 《Journal of chemical crystallography》2000,30(2):131-134
The synthesis, spectroscopic studies and crystal structure of the title compound is described. The crystallographic studies showed that the p-bromophenyl group is very nearly coplanar with the 1,2,4-oxadiazole ring. The nearly planar phthalimide group makes an angle of about 98° with the bromophenyloxadiazole plane. Semi-empirical (AM1) and ab initio (STO-3G, 6-31G) molecular orbital calculations have been carried out for this compound and a comparison of bond angles, bond lengths and torsion angles has been made with the experimental values, which are remarkably close to each other. This compound crystallizes in the monoclinic space group P21/c with a = 13.6299(2),b = 13.9836(2), c = 8.4817(2) Å, = 101.9070(10)°, V = 1581.79(5) Å3, and Z = 4. 相似文献
11.
Abdullah Aydın Mehmet Akkurt Leyla Uzun Leyla Yıldırım Tijen Önkol 《Journal of chemical crystallography》2010,40(10):816-820
Abstract
The title compound {6-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-oxo-1,3-benzothiazol-3(2H)-yl}acetic acid was prepared and characterized by elemental analyses, FT-IR, 1H NMR spectroscopy, X-ray diffraction. A quantum-chemical calculation was performed using the CNDO method. In the title compound, C18H11ClN2O3S2, the crystal structure is stabilized by intermolecular hydrogen bonds (C–H···O=C) to form centrosymmetric R22 R_{2}^{2} (16) dimers and the C–H···O, O–H···N, and C–H···N interactions generating the graph set motifs R22 R_{2}^{2} (9) and R22 R_{2}^{2} (22). 相似文献12.
Julie F. Glister Hilary Jenkins Keith Vaughan 《Journal of chemical crystallography》2006,36(7):445-452
1-[2-(p-Tolyl)-1-diazenyl]-3-({3-[2-(p-tolyl)-1-diazenyl]perhydrobenzo[d]imidazol-1-yl}methyl)perhydrobenzo[d]imidazole(1) has been synthesized by reactionof a mixture of 1,2-diaminocyclohexane and formaldehyde withp-toluene diazonium chloride inaqueous solution. The product has been characterized by IR and NMRspectroscopy and elemental analysis. A crystal grown from solution ina mixed solvent system of ethyl acetate and hexanes was analyzed byX-ray crystallography. The solution of the crystal structure of(1) is important in establishing theconnectivity of this molecule and other compounds of similarstructure. The crystal structure of (1) is compared with the previously reportedstructure of the p-cyano analogue(2). Compounds (1) and (2)differ principally in the relative orientation of the heterocyclicrings; in (1), the molecule has adistinct V-shape, whereas compound (2) adopts a more extended conformation.Significant conjugation within the triazene moieties is evident inboth (1) and (2), as manifested in the N465=N andN–N bond lengths. The conjugation is greater in (2) due to the extended conjugation through tothe nitrile group. The title compound (1){C29H40N8}crystallizes in the monoclinic, space group C2/c, with lattice constants: a = 30.532(6) ?,b =5.9050(12) ?, c= 15.463(3) ?, α = 90°,β = 99.94(3)°, γ = 90°,V =2746.0(10) ?3, Z = 4, D
c =1.209 mg m−3,F(000) = 1076, R
1 = 0.0785,wR
2= 0.1877. 相似文献
13.
The crystal and molecular structure of the title compound has been determined by X-ray diffraction techniques. It crystallizes in the orthorhombic space group Pbca with 4 formula units C24H26N4O6Pd in the unit cell. The lattice constants are a = 17.259, b = 19.070, and c = 7.480 Å. The structure was solved by the heavy atom technique and refined by least-squares calculations to the conventional R = 0.057. The coordination sphere of palladium as well as the molecular geometry of the ligands are discussed in the paper. 相似文献
14.
Lawrence C. Thompson Kyle S. Knight William T. Pennington 《Journal of chemical crystallography》2003,33(5-6):403-407
A triphenyl analog of taddol, 4-R,5-R-[5-(hydroxy-diphenyl-methyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]-phenyl-methanone, has been synthesized and structurally characterized. This molecule could act as a chiral ligand building block in the creation of tuned taddol analogs. Structural analysis of the title compound reveals that the hydroxyl group is involved in an intramolecular hydrogen bond and does not take part in any intermolecular interaction. Crystal packing is influenced by C–H O hydrogen bonding and phenyl phenyl interactions. Crystal data: Triclinic, P1 (No. 1), a = 5.9343(4) Å, b = 8.2367(17) Å, c = 10.987(2) Å, = 88.290(6), = 75.442(4), = 80.655(6), V = 512.86(15) Å3, Z = 1, D
calc = 1.258 mg/m3. Final residual values were R
1 = 0.0407 for 3022 observed data (I > 2s(I) ) and wR
2 = 0.0941 for all 3524 unique data. 相似文献
15.
Sharma Deepak Sharma Naresh Brahmbhatt D. I. Gupta Vivek K. 《Crystallography Reports》2019,64(7):1047-1050
Crystallography Reports - The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined to a final... 相似文献
16.
Kuleshova L. N. Averkiev B. B. Gusev D. V. Suponitskii K. Yu. Antipin M. Yu. 《Crystallography Reports》2004,49(5):798-806
Crystallography Reports - The molecular and crystal structures of three concomitant polymorphic modifications of N-(4-butoxyphenyl)-4-(4′-nitrophenyl)-2-thiazolamine are investigated by X-ray... 相似文献
17.
Synthesis and Crystal Structure of [2-(4-chlorobenzoyloxy)-5-methylphenyl]-(4-methylphenyl)methanone
S. Naveen T. D. Venu S. Shashikanth M. A. Sridhar J. Shashidhara Prasad 《Journal of chemical crystallography》2007,37(12):787-791
[2-(4-Chlorobenzoyloxy)-5-methylphenyl]-(4-methylphenyl)methanone was synthesized and characterized by spectroscopic and X-ray diffraction methods. The molecule crystallizes in the monoclinic space group P21/c with cell parameters a = 13.7530(19) Å, b = 10.0560(19) Å, c = 13.469(3) Å, β = 100.630(7)° and Z = 4. There is a large discrepancy between the carbonyl group bond lengths of ketone and the ester. The structure exhibits intermolecular hydrogen bonds of the type C–H···O. 相似文献
18.
S. Sharma B. Banerjee G. Brahmachari R. Kant V. K. Gupta 《Crystallography Reports》2015,60(7):1136-1141
19.
Chun-Hua Ge Xiang-Dong Zhang Wei Guan Qi-Tao Liu 《Journal of chemical crystallography》2006,36(8):459-464
Two complexes Cu(L)2(CH3COO)2 (1) and [Cu2(μ-CH3COO)4(L)2](L)2 (2) (L = N-(4′-methylaniline)-4-pyridinecarboxamide) have been prepared and their crystal structures have been determined by single-crystal X-ray diffraction. The complexes are obtained by using the same raw materials and reaction conditions except solvents. The presence or absence of water controls the coordination mode to give rise to different structures. The structure of 1 has a triclinic space group P-1 with a = 8.381(3) ?, b = 8.545(4) ?, c = 11.357(5) ?, α = 110.654(6)°, β = 102.388(7)°, γ = 97.889(7)°, V = 722.9(5) ?3, and Z = 1. The structure of 2 has a triclinic space group P-1 with a = 9.121(3) ?, b = 9.454(3) ?, c = 17.233(5) ?, α = 77.374(5)°, β = 89.827(6)°, γ = 74.342(6)°, V = 1393.8(7) ?3, and Z = 1. Supramolecular assemblies have also been found via noncovalent bonds such as hydrogen bonds, π–π stacking interactions. 相似文献
20.
H. Ünver M. Yıldız D. Mehmet Zengin S. Özbey E. Kendi 《Journal of chemical crystallography》2001,31(4):211-216
N-(3-pyridil)-2-oxo-1-naphthylidenemethylamine (C16H12N2O) was studied by elemental analysis, IR, 1H NMR, and UV–visible techniques and X-ray diffraction methods. The UV–visible spectrum of the compound was investigated in solutions effect polarity. The polarity of the some solvents was modifierly the additional (CF3COOH) and [(C2H5)3N]. The compound is in tautomeric equilibrium (phenol-imine O–H···N and keto-amine O···H–N forms) in polar and nonpolar solvents. The keto-amine form is observed in basic solutions of DMSO, ethanol, chloroform, benzene, cyclohexane, and in acidic solutions of chloroform and benzene, but not in acidic solutions of DMSO and ethanol. The compound crystallizes in the monoclinic, space group P21/a with a = 7.010(5) Å, b = 13.669(4) Å, c = 12.764(4) Å, = 101.23(4)°, V = 1199.6(10) Å3, Z = 4, D
c = 1.375 g/cm3, (Mo K) = 0.088 mm–1, R = 0.045 for 1658 reflections [I > 2(I)]. The title compound is not planar two Schiff base moieties A [C1–C11, O1] and B [N1, C12, C13, N2, C14, C15, C16] are inclined at an angle of 27.4(1)° reflecting mainly the twist about C12–N1 [C11–C12–N1–C13, 29.7(2)°]. There is a strong intramolecular hydrogen bond (O–H···N) of 2.529(2) Å. 相似文献