(1R,5R,15R,16R)-5-异丙烯基-2-甲基-1-[N-(反式-2-苯基环己氧基羰基)氨基]-2-环己烯在198K时的结构
The structure at 198 K of (1R,5R,15R,16R)-5-isopropenyl-2-methyl- 1-[N-(trans-2-phenylcyclohexyloxycarbonyl)amino]-2-cyclohexene.
作者信息
Lynch V M, Yaser H K, Whitesell J K, Davis B E
机构信息
Department of Chemistry and Biochemistry, University of Texas, Austin 78712.
出版信息
Acta Crystallogr C. 1991 Jul 15;47 ( Pt 7):1566-8. doi: 10.1107/s0108270191000306.
trans-2-Phenylcyclohexyl N-(5-isopropenyl-2-methyl-2-cyclohexan-1-yl) carbamate, C23H31NO2, Mr = 353.50, orthorhombic, P2(1)2(1)2(1), a = 8.813 (2), b = 9.043 (2), c = 25.643 (5) A, V = 2043.6 (8) A3, Z = 4, Dx = 1.15 g cm-3 (198 K), Mo K alpha radiation, lambda = 0.7107 A, mu = 0.6734 cm-1, F(000) = 768, T = 198 K, R = 0.0547 for 1772 reflections [Fo greater than or equal to 4 sigma(Fo)]. Molecules are H-bonded into infinite columns parallel to a. The H bond involves the NH group and the carbonyl O atom of the carbamate moiety with relevant parameters: N11-H11...O13 (related by 1/2 + x, 1/2 - y, - z); N...O 2.910 (5), H...O 2.11 (5) A, N-H...O 159 (4) degrees.
反式-2-苯基环己基 N-(5-异丙烯基-2-甲基-2-环己基-1-基)氨基甲酸酯，C23H31NO2，Mr = 353.50，正交晶系，P2(1)2(1)2(1)，a = 8.813(2)，b = 9.043(2)，c = 25.643(5) Å，V = 2043.6(8) Å3，Z = 4，Dx = 1.15 g cm-3(198 K)，钼 Kα 辐射，λ = 0.7107 Å，μ = 0.6734 cm-1，F(000) = 768，T = 198 K，对于 1772 个反射[Fo≥4σ(Fo)]，R = 0.0547。分子通过氢键连接成平行于 a 的无限柱。氢键涉及氨基甲酸酯部分的 NH 基团和羰基 O 原子，相关参数为：N11-H11...O13(通过 1/2 + x，1/2 - y，-z 相关)；N...O 2.910(5)，H...O 2.11(5) Å，N-H...O 159(4)°。
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