共查询到20条相似文献,搜索用时 0 毫秒
1.
René de Gelder Jan M. M. Smits Namakkal G. Ramesh Frank J. A. D. Bakkeren Debby de Groot Antonius J. H. Klunder 《Journal of chemical crystallography》1998,28(6):497-499
The crystal and molecular structure of (+)-(1R, 2S, 6R, 7S, 1R)-5-(1-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Based on the known absolute configuration (R) of the -phenylethylamine moiety the X-ray analysis revealed the absolute configuration of the title compound. The structure was refined to R
1 = 0.0298 for 1950 reflections (with I > 2(I)). Crystal data: C18H19NO, monoclinic, space group P21, a = 6.7406(4), b = 9.959(2), c = 11.3123(8)Å, = 102.969(5), V = 740.0(2)Å3, and Z = 2. 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.
Isabelle Creuven Bernadette Norberg Anne Olivier Christine Evrard Guy Evrard Piet Wigerinck Piet Herdewijn François Durant 《Journal of chemical crystallography》1996,26(11):777-789
Crystal structures of 5-(5-methylthien-2-yl)-2-deoxyuridine (I), 5-(5-thien-2-yl)-2-deoxyuridine (II) and 5-(5-bromothien-2-yl)-2-deoxyuridine (III) have been obtained from data collected on a four-circle Enraf-Nonius diffractometer (CAD-4 system). Space group, unit/cell parameters and finalR indices are:I, monoclinic,P21,a=9.105(2),b=20.819(2),c=7.932(2) Å, =98.79(2)°,R=5.7%;II, monoclinic,P21,a=8.720(4),b=20.793(4),c=7.884(4) Å, =95.06(2)°,R=5.8%;III, monoclinic,P21,a=9.260(2),b=41.655(7),c=7.926(2) Å, =97.996(13)°,R=9.4%. Structural properties of the title compounds are compared with those of 5-(5-chlorothien-2-yl)-2-deoxyuridine (IV) previously reported in order to explain their affinity for HSV-1 thymidine kinase and their eventual interaction with viral DNA polymerase. The main structural features observed are the coplanarity of the uracil and thienyl cycles stabilized by a S–O intramolecular interaction and the formation of dimeric intermolecular H bonds between two uracil moieties. 相似文献
5.
F. G. Moers J. M. M. Smits Paul T. Beurskens J. W. Thuring B. Zwanenburg 《Journal of chemical crystallography》1995,25(7):429-432
The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, C2,a=20.2528(4),b=6.7254(2),c=10.6748(2) Å, =94.699(3),Z=4. The crystal structure has been solved by vector search methods and refined toR
1=0.053 for 2043 observed reflections. 相似文献
6.
J. S. Casas E. E. Castellano M. S. García-Tasende A. Sánchez J. Sordo E. M. Vázquez-López J. Zukerman-Schpector 《Journal of chemical crystallography》1996,26(2):123-126
The crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in the monoclinic crystal system witha=8.152(4),b=17.994(7),c=8.634(9) Å, =108.92(5)°, space group P21/c (N:14),V=1198.02 Å3,Z=4. The mercuryl(II) atom forms two strong, almost colinear bonds (bond angle 176.1(4)°) with a carbon of the phenyl ring (Hg–C=1.99(1) Å) and one of the acetate oxygen atoms (Hg–O(1)=2.005(7) Å). These primary bonds are supplemented by secondary intramolecular interactions with the pyridine nitrogen (Hg...N=2.727(9) Å) and the other acetate oxygen (Hg...O(2)=2.925(8) Å), although the latter is very weak and the acetate anion therefore practically monodentate. Weak additional intermolecular Hg–C and Hg–O(1)interactions contribute to the lattice structure. 相似文献
7.
Weifa Yu Zhiming Zhou Xinqi Zhao Congxuan Yu 《Journal of chemical crystallography》2004,34(9):597-601
The crystal structure of 2-trifluoromethyl-1-[(2'-1H-tetrazle-5-yl-biphenyl-4-yl) methyl]-benzimidazole and a methylene chloride have been determined by X-ray crystallography. The compound crystallizes in the monoclinic space group, P2
1/n with cell dimensions a = 10.931(2) Å, b = 12.31(3) Å, c = 17.901(4) Å, = 102.45(3)°, V = 2352.9(8) Å3, D
calc = 1.427 g/cm3, Z = 4, = 0.324 mm–1, and F(000) = 1032, and its structure was refined to R
1 = 0.0663 and wR
2 = 0.1668 for 1910 observed reflections I > 2(I)). Intermolecular hydrogen bonds were identified between the N and H atoms of intermolecular benzimidazole group and tetrazole group. 相似文献
8.
The title compound, C30H24N2O4, 3,3′-[1,2-ethanediyl-bis(oxy-2,1-phenylene)]bis[1-(2-pyridyl)-2-propen-1-one] was synthesized and characterized by elemental analysis, FT-IR spectra, 1H NMR, and X-ray single-crystal diffraction. In the molecule, the pyridine plane and the adjacent phenyl plane are almost coplanar with the dihedral angle of 3.07°, while the dihedral angle between the mean planes of the two asymmetric units is 67.56°. The crystal packing is stabilized by weak intermolecular C-H...N and C-H...O hydrogen bonds, C-H...π and π...π stacking interactions. 相似文献
9.
(S, S, S, S)-N,N′-bis[N-(p-toluenesulfonamido)-1,2-diphenylethyl] ethylenediamine (C44H46N4O4S2), has been synthesized and structurally characterized by elemental analysis, 1H-NMR, MS, IR and single-crystal X-ray diffraction. The title compound contains four chiral centers with C atoms in S configuration. Molecules are connected to one another by hydrogen bonds between sulfonamide nitrogen and sulfonyl oxygen to form chains alone a axis. 相似文献
10.
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11.
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
12.
13.
The reaction of (1R,2R)-1,2-di(4-methoxylphenyl)ethylenediamine with p-toluene sulfonyl chloride affords the title compound C30H32N2O6S2, the structure of which is ascertained by X-ray diffraction. The title compound contains two chiral centre with each C atom in R configuration. Two adjacent molecules are linked by intermolecular hydrogen bonds through sulfonamide nitrogen and sulfonyl oxygen to form a one-dimensional chain alone a axis. 相似文献
14.
A. Guiotto G. Bandoli P. Manzini P. Rodighiero 《Journal of chemical crystallography》1987,17(3):349-364
Treatment of dimethylated psoralen and angelicin in the 4, 5-position leads to the formation of 1,3-dioxane derivatives, resulting from the condensation of an 1,3-dioxane ring to the 4, 5-positions of the dihydrofurocoumarin moiety. The structures of these new compounds, 4a, 1 1a-dihydro-4a, 11a-dimethyl-8H-pyrano [3, 25,6]benzofuro[3,2-e]-1, 3-dioxan-8-one (C15H14O5) (1) and 7a, 11a-dihydro-7a, 11a-dimethyl-2H-pyrano[2, 34, 5]benzofuro[3, 2-d](1, 3)dioxan-2-one (C15H14O5) (2) have been assigned by1H and13C NMR measurements, mass spectrometry results, and X-ray analysis. Compound (1): triclinic,P¯1,a=9.847(2),b=8.927(2),c=8.334(2) Å,=95.98(2),=108.81(3), =106.73(3)°; compound (2): triclinic,P¯1,a=7.296(4),b=7.481(2),c=11.812(4) Å,=91.67(2),=95.97(4), =94.20(3)°. The structures were solved by direct methods and refined by full-matrix least squares toR=0.050 (1) and 0.056 (2). In both compounds the coumarin rings can be regarded as coplanar, while the five-membered ring adopts an envelope conformation and the 1,3-dioxane ring a chair conformation. 相似文献
15.
Can-Zhong Lu Jun-Ning Zhuang Li-Sheng Chi Yin-Gui Wang Jin-Shun Huang Hong-Hui Zhuang Qian-Er Zhang 《Journal of chemical crystallography》1999,29(9):1019-1022
The title compound, [Mo3(3-S)(-S2)3(S2CNEt2)3]I·S8, was obtained by solid state reaction of (NH4)2MoS4, Et2NCS2Na, and Et4NI at low heating temperature and crystallizes in space group P
with a = 13.572(3), b = 13.813(4), c = 13.239(3) Å, = 92.63(3), = 100.15(3), = 117.89(2)°, V = 2136(2) Å3, and D
calc. = 2.08 g/cm3 for Z = 2. The structure reveals that it consists of a trinuclear Mo cluster molecule, [Mo3S7(S2CNEt2)3]I, and one S8, which are connected to form a quasi-layer structure by the interaction between S8 and the S atoms of the cluster molecule. 相似文献
16.
17.
Ren Xiaoming Xu Yan Meng Qingjin Hu Chuanjiang Lu Changsheng Wang Huaqing 《Journal of chemical crystallography》2000,30(2):91-94
The structure of [NO2Py]2[Ni(mnt)2], as determined by x-ray single crystal analysis, consists of two 1-(4-nitrobenzyl)pyridinium cations and one [Ni(mnt)2]2– anion. The crystallographic data for the complex:monoclinic P21/n, a = 9.913(2) Å, b = 11.968(2) Å, c = 14.566(3) Å, = 100.36(3)°, V = 1699.9(6) Å3, Z = 2. The [Ni(mnt)2]2– anion has a crystallographically imposed center of symmetry and exhibits a relatively planar structure. The cation, [NO2Py]+, adopts a conformation where both the aromatic rings are twisted to the C11-C10-N3 reference plane. The anions (A) and the cations (C) consist of alternating layers (i.e., of type ···C1A1C2A2C1A1C2···) along the c axis of the crystallographic unit cell. 相似文献
18.
David Lisgarten Rex Palmer Dominique Maes John Lisgarten 《Journal of chemical crystallography》1993,23(5):359-366
The crystal and the molecular structure of the steroidal oxadiazole 20-oximo-5-pregnano-16-eno[3,4-C]-1,2,5-oxadiazole (C21H28N2O3) has been determined by direct methods, and refined to a finalR of 0.086 for 3100 observed reflections. The compound crystallizes in space groupP21, with cell dimensionsa=18.284(6),b=13.992(4),c=7.370(3)Å,=96.97(3)°;V=1885 Å3,Z=4,D
x
=1.27 g cm–3, =1.5418 Å, (CuK
=5.95 cm–1. The two independent molecules are related by a pseudo twofold axis. Both molecules exhibit similar overall topography, rings A, B, C, and D adopting distorted sofa, chair, chair, and distorted envelope conformations, respectively. 相似文献
19.
Mariel M. Muir Osvaldo Cox Luis Bernard James A. Muir 《Journal of chemical crystallography》1992,22(3):271-273
The title compound C15H9ClN2O2Se (nsbse) is orthorhombic, witha=6.823(2),b=7.860(2),c=26.349(5) Å,Z=4,D
x
=1.709,(MoK)=28.3 cm–1,F(000)=720,T=298K in space groupP212121. The structure was solved by heavy atom and Fourier methods and refined toR=0.045 for 1095 unique observed reflections. The molecule is almost planar, with a dihedral angle of 4.8(2)° between the benzoselenazole and phenyl rings. The C-Se-C angle in the selenazole ring is very small, 84.6(4)°, while the C-N-C angle in that ring is 113.7(7)°. 相似文献
20.
The title compound crystallizes in the space group P21/c, with a = 8.555(2), b = 22.109(2), c = 16.768(2) Å, and = 90.25(2)°, with two independent molecules in the asymmetric unit, dissimilar only for the orientation of the xylenyl group. There is no conjugation between the pyrroline ring and the xylenyl group. The molecules in the asymmetric unit are enantiomers, thus constituting a racemic dimer. The molecules are linked in chains by hydrogen bonds. 相似文献