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1.
The title compound 1-(1,3-dimethyl-5-chloropyrazol-4-carbonyl)-3-(2-chlorophenyl)-5-amino-4-cyanopyrazole (C16H12Cl2N6O) has been synthesized and characterized by X-ray diffraction: Triclinic, space group P1, with a = 8.6712(8) Å, b = 9.5091(10) Å, c = 11.2170(11) Å = 71.531(2)°, = 84.683(2)°, = 74.099(2)° Z = 2; V = 843.7(14) Å3. C(10), O(1), C(11), and N(2) atoms are coplanar with the average deviation of 0.0071 Å, which form 11.03° and 43.93° dihedral angles with pyrazole planes (I) and (II), respectively. 相似文献
2.
3.
Jin-Nan Zhang Hui Huang Qi Li Qing-Hua Chen 《Journal of chemical crystallography》2000,30(11):737-741
Crystal structure of C41H53O7Br has been determined by single-crystal X-ray diffraction. The compound crystalline in the orthorhombic space group P212121, with a = 11.264(2), b = 12.058(2), c = 29.337(6) Å, Z = 4. The bond angles of cyclopropane moiety in the molecule are approximate to 60° and agree with theoretic values of the internal angles in a cyclopropane, and two chiral menthyloxy groups are located above and under the whole chiral molecule, respectively. The configuration of the pentacyclic lactone is shown as envelope form. 相似文献
4.
James A. Muir Osvaldo Cox Luis A. Bernard Mariel M. Muir 《Journal of chemical crystallography》1993,23(6):489-492
The title compound C17H14ClN3O2 (et-4-nsbiz) is monoclinic, witha=12.240(2),b=12.144(4),c=10.544(4)Å,=100.09(2)°,V=1543(1)Å3,Z=4,D
x
=1.411 g cm–3, (MoK)=0.71073Å,=2.57 cm–1,F(000)=680,M
r
=327.77,T=298K. The structure was solved by heavy atom and Fourier methods and refined toR=0.049 for 1503 unique observed reflections in space groupP21/c. Except for the ethyl group, the molecule is almost planar, with a dihedral angle of 9.5(5)° between the benzimidazole and phenyl rings. The dihedral angle between the ethyl group and the benzimidazole ring to which it is attached is 91.5(2)°. 相似文献
5.
Lingqin Han Wen-Hua Sun Leyong Wang Honggen Wang Yong Cui 《Journal of chemical crystallography》2003,33(3):159-163
Bis(2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenolate) nickel(II) was prepared by the reaction of 2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenol with nickel chloride. The title complex crystallized in P21/c, with cell dimensions a = 9.962(2) Å, b = 12.087(3) Å, c = 24.445(6) Å, and = 97.032(5), giving a volume of 2921.4(13) Å3. The bis(2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenolate) nickel(II) adapts an ideal parallelogram, in which the Ni atom is coordinated with two phenolic oxygen atoms [O(1), O(1A)] and two imino nitrogen atoms [N(1), N(1A)]. 相似文献
6.
Jingli Xie Xiaoming Ren Zhaoping Ni Wenwei Zhang Yuangen Yao Qingjin Meng 《Journal of chemical crystallography》2003,33(1):65-72
[BrFPy]2[Ni(dto)2] (1) and [BrPy]2[Ni(dto)2] (2) complexes have been prepared by reaction of Na2[Ni(S2C2O2)2] and the corresponding 1-(Rbenzyl)pyridinium bromide salt (R1 = 4-bromo-2-fluoro, R2 = 4-bromo). The crystallographic data for 1: monoclinic P21/c, a = 14.2192(1) Å, b = 14.2533(4) Å, c = 15.6535(3) Å, = 96.463(1)°, V = 3152.34(11) Å3, Z = 4. Two cations, [Br1F1Py]+ and [Br2F2Py]+, both adopt a conformation where both the aromatic rings are twisted to the corresponding N(1)–C(10)–C(11) or N(2)–C(22)–C(23) reference plane. Data for 2: triclinic
, a = 9.4042(3) Å, b = 9.6814(4) Å, c = 10.3357(4) Å, = 80.155(1)°, = 65.245(1)°, = 64.259(1)°, V = 769.68(5) Å3, Z = 1. The [Ni(dto)2]2– anion exhibits a quasi-planar structure in both complexes. An extensive hydrogen bond network of C–H O is clearly observed in 1 and 2, and two complexes show similar crystal packing. 相似文献
7.
A facile synthesis of S-(+)-4-(2′-methylbutyl)phenol and its interaction with a number of different acids are used to provide a wide variety of new chiral nematic liquid crystals. These new cholesterogens display a range of liquid crystal and other physical properties, and are potentially useful for application in display device and other technologies. Of particular interest in this respect are the materials containing two chiral centres and which therefore have very small helical pitch lengths-as low as 0.1 μm. 相似文献
8.
The synthesis and mesomorphic properties of a new series of 2,4-bis(4′-npentyloxybenzoyloxy)- benzylidine-4″ -n-alkoxyaniline (DC5An) are reported. The molecular structure of compounds was confirmed by FTIR, 1H-NMR, 13C-NMR, mass spectroscopy and elemental analysis. The mesomorphic properties were studied by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM) measurements. All compounds of the series exhibit nematic (N) and smectic C (SmC) phases. The first four homologues (DC5A1-DC5A4) display a N mesophase, whereas the highest homologues (DC5A5-DC5A10) exhibit an enantiotropic dimorphism N and SmC phases. The mesomorphic properties of the present series are compared and discussed with other structurally related series. 相似文献
9.
J. M. Buisine 《Molecular Crystals and Liquid Crystals》2013,570(2-4):143-157
By using a metabolemeter, the phase transitions of bis-[4, 4′-n-heptyloxybenzylidene]-1, 4 phenylenediamine (HBPD) and terephthalylidene-bis-[4-n-decylaniline] (TBDA) have been studied. The weakly first order phase transitions (SG-SF and SF-SI) and the narrowly separated phase transitions (SC-SA and SA-I) of TBDA are detectable. For HBPD, both transitions SG-SI and SI-SC are individually observed and the enthalpy changes are deduced from pressure increments at the tranformations: two triple points are detected, one directly by a change of slope in the drawing of the equilibrium curves. The pressure-temperature phase diagrams are given; for each transiton, the volume increases on increasing the temperture. 相似文献
10.
Jesús Valdés-Martínez Simón Hernández-Ortega Anne K. Hermetet Lily J. Ackerman Carmina A. Presto John K. Swearingen Diantha R. Kelman Karen I. Goldberg Werner Kaminsky Douglas X. West 《Journal of chemical crystallography》2002,32(11):431-438
Reactions of 2-aminopicolines with 2- and 4-tolyl isothiocyanates yielded N-2-(4-picolyl)-N-4-tolylthiourea, 1, N-2-(3-picolyl)-N-4-tolylthiourea, 2, and N-2-(4-picolyl)-N-2-tolylthiourea, 3. Compound 1 is monoclinic, of space group P21/c with a = 7.456(1) Å, b = 13.135(3) Å, c = 13.959(3) Å, = 104.99(3)°, and V = 1320.5(5) Å3 with Z = 4, for d
calc = 1.294 g/cm3. Compound 2 is triclinic, of space group
with a = 6.877(3) Å, b = 7.590(5) Å, c = 13.213(9) Å, = 78.38(2)°, = 77.96(4)°, = 86.36(4)°, and V = 660.5(7) Å3 with Z = 2, for d
calc = 1.294 g/cm3. Compound 3 is monoclinic, of space group P21/c with a = 12.604(2) Å, b = 15.592(3) Å, c = 6.875(2) Å, = 91.05(2)°, and V = 1350.9(2) Å3 with Z = 4, for d
calc = 1.265 g/cm3. The three thioureas are found in both solid state and solution in a conformation resulting from intramolecular
hydrogen bonding. Compounds 1 and 3 present an intermolecular hydrogen bond involving the thione sulfur and the NH hydrogen, which is not present in 2 owing to the steric hindrance of the methyl group in the phenyl ring. The geometry of the molecule is affected by the position of the methyl groups on the pyridine and aryl rings. 相似文献
11.
Rajnikant Dinesh Mousmi M.B. Deshmukh S.S. Patil Anshu Sawhney 《Journal of chemical crystallography》2004,34(10):693-696
The three-dimensional molecular and crystal structure of 2-(2'-propanonylthio)3-(o-methyl phenyl)quinazol-4(3H)-one has been determined by X-ray crystallographic methods. This compound crystallizes in the orthorhombic space group Pbca with unit cell parameters: a=9.649(5), b=30.102(10), c=11.403(9)Å. It has been solved by direct methods and refined to a residual index of 0.054. The magnitude of torsion along C16— C11— N3— C4 bond is 93.5(4)°. The dihedral angle between the plane comprising all the ring atoms of quinazoline moiety and the atoms of the methyl substituted phenyl ring is 94.12(1)°. The crystal structure is stabilized by one intramolecular C— HsO interaction and three intermolecular C— HsN contacts. 相似文献
12.
E. M. Barrall Ii J. W. Goodby G. W. Gray 《Molecular Crystals and Liquid Crystals》2013,570(10):319-326
Re-examination of the bis-(4′-n-alkoxy-benzylidene)-1,4–phenylenediamines, particularly the heptyloxy homologue, by optical microscopy and differential scanning calorimetry has confirmed the existence of two hitherto unclassified smectic phases, which are now assigned the code letters J and K (SJ andSk 相似文献
13.
J. Llorca E. Molins C. Miravitlles V. Cody J. C. Wallet E. M. Gaydou 《Journal of chemical crystallography》1993,23(6):481-484
7-Hydroxy-2,3,4-trimethoxyflavone, (C18H16O6),M
r
=328.32 crystallizes in the orthorhombic system, space groupPbna, with the following crystal data:a=8.853(2),b=12.870(2),c=26.293(3)Å,V=2996(1)Å3,Z=8, MoK, =0.67 cm–1,D
c
=1.454 g·cm–3,F(000)=1376,T=294K. The structure was solved by direct-methods and has been refined by full-matrix least-squares methods to a finalR value (F>(F)) of 0.0496. The molecule is not planar, the dihedral angle between the phenyl ring and the fused ring system is 27.3°. There are no intramolecular hydrogen bonds, but intermolecular short hydrogen contacts exist between hydroxyl hydrogen and carbonyl oxygen atoms. 相似文献
14.
Abstract Diphenyl ethers are structural elements found in medicinally useful antibiotics such as vancomycin as well as in biological
toxins in the environment such as dioxins. The purpose of this paper is to report the synthesis and characterization of the
previously unreported 1-chlorosulfonyl-2-(4′-nitrophenoxy)-5-methylbenzene, a trisubstituted diphenyl ether derivative. 1H NMR (CDCl3) δ 2.45 (3H, methyl5, s), 7.07 (1H, H4, d, J ~8.27 Hz), 7.13 (2H, H2′, H6′, d, J ~9.0 Hz), 7.54 (1H, H3, d, J ~8.28 Hz), 7.87 (1H, H6, s), 8.22 (2H, H3′, H5′, J ~9 Hz); 13C NMR (CDCl3) δ 20.7, 118.2, 121.9, 126.0, 129.8, 135.2, 135.8, 137.8, 143.8, 150.3, 161.4. An X-ray analysis has provided valuable insight
into the effect of steric factors on the three dimensional shape of this compound which serves as a useful advanced intermediate
in the synthesis of these biologically active molecules. A multistep synthesis of this molecule has been designed by retrosynthetic
analysis as part of an ongoing program aimed at a function-oriented, multi-step economical synthesis of vancomycin lead antibiotics.
Crystals are triclinic, space group P-1, a = 7.6537(15), b = 8.976(2), c = 11.050(2) ?, α = 67.645(11), β = 79.735(11), γ = 87.798(10)°, V = 690.5(2) ?3, Z = 2.
Graphical Abstract The synthesis and characterization of the previously unreported trisubstituted diphenyl ether derivative are reported. The
phenyl rings form a dihedral angle of 64.49(4)° and the chlorosulfonyl group has a C–C–S–Cl torsion angle of 62.95(11)°.
相似文献
15.
I. Fonseca S. Martinez-Carrera S. Garcia-Blanco J. G. Rodriguez J. B. Subirats 《Journal of chemical crystallography》1988,18(3):265-275
Compound (I) is 2-methyl-3-(2-methyl-2-nitrovinyl)indole, C12H12N2O2,M
r=216.24, monoclinic,P21/n,a=16.710(1),b=7.627(1),c=17.646(1) Å,=104.8(1)°,V=2174.7(1) Å3,Z=8.D
x=1.321 g cm–3, MoK, =0.71073 Å,=0.858 cm–1,F(OOO)=912, room temperature,R=0.061 for 1956 observed reflections. Compound (II) is 3-(2-nitrovinyl)indole, C10H8N2O2,M
r=188.18, monoclinic,P21/n,a=10.178(1),b=10.608(1),c=8.411(1) Å,=105.5(2)°,V=875.0(1) Å3,Z=4,D
x=1.4284 g cm–3, CuK, =1.5418 Å,=8.068 cm–1,F(000)=392, room temperature,R=0.040 for 1330 observed reflections. Compounds (I) and (II) have a similar geometry, the only significant difference lying in the rotation of the nitrovinyl chain. This feature could be responsible for the difference in biological activity. In both compounds, the molecules are associated, forming charge-transfer complexes. 相似文献
16.
James A. Muir Osvaldo Cox Luis A. Bernard Mariel M. Muir 《Journal of chemical crystallography》1992,22(6):695-697
The title compound C15H9BrN2O2S (brnsb) is monoclinic, witha=7.730(2),b=26.847(5),c=7.773(2) Å,=117.48(1)°,V=1431(1) Å3,Z=4,D
x=1.677,(MoK)=29.9 cm–1,F(000)=720,T=298K in space groupP21/c. The structure was solved by heavy atom and Fourier methods and refined toR=0.034 for 1776 unique observed reflections. The molecule is nearly planar, with a dihedral angle of only 3.8(1.1)° between the benzothiazole and phenyl rings. The C-S-C angle in the thiazole ring is 89.0°, while the C-N-C angle in that ring is 111.5(3)°. 相似文献
17.
Jonathan M. R. Davies Ian Hamerton John R. Jones David C. Povey John M. Barton 《Journal of chemical crystallography》1990,20(3):285-289
The title compound is monoclinic:a=13.345(3),b=11.393(2),c=10.046(5)Å,=108.48(2)°,Z=4,P21/c. The structure was determined by direct methods, using MoK diffractometer data, and refined by full-matrix least squares toR=0.045 for 1463 reflections. The structure shows a central tetrahedral carbon atom surrounded by two methyl and two phenylcyanate groups. The geometry of the cyanate group compares well with that in 4-chloro-3,5-dimethyl-phenyl cyanate, the only example of an organic cyanate in the Cambridge Crystallographic database (V.3). The intermolecular nitrile, C-N, distances were examined for evidence of a possible dimerization interaction; no significant distances were found. 相似文献
18.
An homologous series of mesomorphic compounds, the I-(4-alkoxy or alkyl-benzoyloxyphényl)-2-(4′-pentylphenyl)-ethanes, has been synthesized. The compounds with R = alkyl have low-melting points and wide mesomorphic ranges, for example from 33.5°C to 106.5C. The compounds with R = alkoxy exhibit a smectic polymorphism; for example a compound of this series is successively smectic B, F and C. The influence of the central linkage when the ethane group is replaced by an ester, single bond, ethylene, azomethine, azo, methylenecetone or cetone groups, is discussed. 相似文献
19.
M. Mahendra B.H. Doreswamy M.A. Sridhar J. Shashidhara Prasad Gautam R. Patel Jignesh A. Patel Anamik Shah 《Journal of chemical crystallography》2004,34(7):441-445
2,6-Dimethyl-3-acetyl-5-carbomethoxy-4-(4-methoxyphenyl)-1,4-dihydropyridine has been synthesized and characterized by X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P2
1/c with cell parameters a=16.085(2) Å, b= 12.332(3) Å, c= 8.479(4) Å, = 99.23(8)°, Z=4. The structure exhibits both intra and intermolecular hydrogen bonds. The structure adopts a flat boat conformation in the dihydropyridine ring. 相似文献
20.
K. Yu. Suponitskii D. V. Gusev L. N. Kuleshova M. Yu. Antipin 《Crystallography Reports》2002,47(4):610-615
Two polymorphic modifications of 1-acetyl-3-(4-nitrophenyl)-5-(2′-furyl)pyrazoline (I) are investigated by X-ray diffraction with the purpose of analyzing the factors responsible for the formation of crystal structures of the optical nonlinear organic compounds. Both modifications crystallize simultaneously upon slow evaporation of a solution of compound I in an isopropanol-acetonitrile (3: 1) mixture. It is found that the molecular geometry of the polymorphic modifications is characterized by the rotation of the furan substituent with respect to the plane of the pyrazoline ring. The molecular hyperpolarizabilities (β) of both conformers are calculated. 相似文献