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Rajnikant V.K. Gupta E.H. Khan S. Shafi Shafiullah Dinesh 《Journal of chemical crystallography》2002,32(9):325-329
Cholest-3,5-diene-7-one-oxime (C27H43NO) was prepared using a usual synthetic route and its three-dimensional structure was determined by X-ray diffraction methods. The transparent platelike crystals of this compound crystallized in the monoclinic space group P21, with unit cell parameters a = 14.302(2) Å, b = 11.475(2) Å, c = 15.919(4) Å, = 106.04(1)°, (Cu K) = 1.5418 Å, Z = 4. The structure was solved by direct methods and refined to an R-value of 0.075 for 4640 observed reflections. Two crystallographically independent molecules were observed in the asymmetric unit cell. The ring A in both the molecules was found to exist in 1,10
half-chair conformation while ring C in chair conformation. The rings B and D in both the molecules adopted different conformations. Three intermolecular interactions of the type C–H O and C–H N were also observed. 相似文献
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Sanjeev Goswami Vivek K. Gupta S. Raina B. D. Gupta 《Journal of chemical crystallography》2006,36(2):117-122
The title compound, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl-2-methyl-2-butenoate, C19H20O5, was isolated from the roots of Selinum vaginatum. The compound crystallizes into monoclinic space group P2
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with unit cell parameters: a = 12.830(2) Å, b = 9.041(1) Å, c = 14.983(1) Å, β = 95.09(1)°, Z = 4. The crystal structure has been determined using direct methods and refined by full-matrix least-squares to a final R value of 0.0529 for 3142 observed reflections. There are two independent molecules, A and B, per asymmetric unit. In both the molecules, the coumarin nucleus is planar. However pronounced differences are observed in the conformation of dihydropyran ring which has a half-chair conformation with an 8β-9α orientation in molecule A and is intermediate between half-chair and sofa in molecule B. Differences also occur in the conformation of the 2-methylbutenoyloxy side chain at C9 due to the different geometry of C–H···π interactions in molecules A and B. Molecules A and B are connected by π–π interactions between their coumarin fragments forming dimers. The dimers interact through C–H···O and C–H···πhydrogen bonds. 相似文献
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Franco Fernández J. López De Lerma Aurea Perales Gonzalo Rodríguez 《Journal of chemical crystallography》1994,24(7):451-455
A new nitro-octahydrophenanthrenol has been isolated by nitration of a crude 9,10-dihydrophenanthrene, which was identified by nmr and X-ray diffraction analysis. Crystallographic and molecular structure confirmed the compound as therac-(4R*,4aS*,10aS*)-4-Nitro-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-ol. The crystal was triclinic,
,a=10.549(3),b=8.530(3),c=7.131(1)Å, =107.07(3), =91.62(3), =96.27(4)°. Cyclohexane and cyclohexene rings aretrans-fused and have chair and half-chair conformations, respectively. The molecules are associated by hydrogen bridge between the hydroxyl oxygen and both nitro oxygens. 相似文献
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Pankaj Bandhoria Vivek K. Gupta D. K. Gupta S. M. Jain B. Varghese 《Journal of chemical crystallography》2006,36(3):161-166
The title compound, 3β-acetoxy-pregna-5,16-dien-20-one, C23H32O3, has been synthesized by acetylation followed by oxidation of diosgenin and its crystal structure has been solved from single crystal X-ray diffraction data. The compound crystallizes into orthorhombic space group P212121 with unit cell parameters: a = 6.031(4) ?, b = 12.481(2) ?, c = 27.162(5) ?, Z = 4. The crystal structure has been refined to R = 0.0597 for 1291 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 envelop 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 9.5°. The crystal packing is determined by a pair of weak C–H⋅O hydrogen bonds in addition to van der Waals interactions. 相似文献
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N-(Dehydroabietyl)maleamic acid was synthesized from dehydroabietylamine and maleic anhydride.Its structure was characterized by IR,1 H-and 13 C-NMR spectra.The stereo structure of the title compound was also unambiguously confirmed by X-ray crystal structure analysis.The white crystal crystallizes in the monoclinic system,space group P2 1 with a=12.075(2),b=10.377(2),c=17.840(4),β=100.31(3) °,V=2199.3(8) 3,R=0.0618 and wR=0.1437.Two crystallographically independent molecules with different conformations co-exist in the unit.In each molecule,the two cyclohexane rings form a trans ring junction with chair and half-chair conformations,respectively.The C=C double bond between two carbonyl groups is in a Z configuration.Intermolecular and intramolecular hydrogen bonds coexist to stabilize the structure. 相似文献
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Fillmore Freeman Choonsun Lee Henry N. Po Warren J. Hehre 《Journal of computational chemistry》1998,19(9):1064-1071
Optimized geometries and energies for 3,4-dihydro-1,2-dithiin ( 1 ), 3,6-dihydro-1,2-dithiin ( 2 ), 4H-1,3-dithiin ( 3 ), and 2,3-dihydro-1,4-dithiin ( 4 ) were calculated using ab initio 6-31G* and MP2/6-31G*//6-31G* methods. At the MP2/6-31G*//6-31G* level, the half-chair conformer of 4 is more stable than those of 1 , 2 , and 3 by 2.5, 3.5, and 3.6 kcal/mol, respectively. The half-chair conformers of 1 , 2 , 3 , and 4 are 2.9, 7.1, 2.0, and 5.6 kcal/mol, respectively, more stable than their boat conformers. The calculated half-chair structures of 1 – 4 are compared with the calculated chair conformer of cyclohexane and the half-chair structures for cyclohexene, 3,4-dihydro-1,2-dioxin ( 5 ), 3,6-dihydro-1,2-dioxin ( 6 ), 4H-1,3-dioxin ( 7 ), and 2,3-dihydro-1,4-dioxin ( 8 ). © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1064–1071, 1998 相似文献
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