裂环古巴烷和降扭曲片烷衍生物的结构
Structures of secocubane and nortwistbrendane derivatives.
作者信息
Ammon H L, Bashir-Hashemi A
机构信息
Department of Chemistry and Biochemistry, University of Maryland, College Park 20742.
出版信息
Acta Crystallogr B. 1992 Dec 1;48 ( Pt 6):832-7. doi: 10.1107/s0108768192005238.
(I): 4,7-Dichloro-1-cyano-N-isopropyltetracyclo-[4.2.0.0(2,5).0(3,8)] octane-4-carboxamide, C13H14Cl2N2O, M(r) = 285.17, orthorhombic, Fdd2, a = 34.012 (1), b = 15.791 (2), c = 10.899(1)A, Z = 16, D chi = 1.29 g cm-3, Cu K alpha (lambda = 1.5418 A), mu = 39.2 cm-1, F(000) = 2368, T = 293 K, 1504 reflections with I > 3 sigma(I), R = 0.042. (II): 4,7-Dichloro-N-isopropyl-10-oxo-9-oxatetracyclo [4.4.0.0(2,5).0(3,8)]decane-4-carboxamide, C13H15Cl2NO3, M(r) = 304.17, monoclinic, P2(1)/a, a = 9.902(2), b = 9.381(2), c = 15.174(2) A, beta = 103.25(1) degrees, Z = 4, D chi = 1.47 g cm-3, Cu K alpha (lambda = 1.5418 A), mu = 43.1 cm-1, F(000) = 632, 2107 reflections with I > 3 sigma(I), R = 0.036. (I) represents the first crystallographic example of a secocubane. The nonbonded distances (C4...C7) are 2.742 (5) and 2.717(3) A in (I) and (II). C--C distances in the cage portions of the molecules are typical of cubanes.
（I）：4,7 - 二氯 - 1 - 氰基 - N - 异丙基四环[4.2.0.0(2,5).0(3,8)]辛烷 - 4 - 甲酰胺，C₁₃H₁₄Cl₂N₂O，M(r) = 285.17，正交晶系，Fdd2，a = 34.012(1)，b = 15.791(2)，c = 10.899(1)埃，Z = 16，Dχ = 1.29 g/cm³，Cu Kα（λ = 1.5418 埃），μ = 39.2 cm⁻¹，F(000) = 2368，T = 293 K，1504 个反射，I > 3σ(I)，R = 0.042。（II）：4,7 - 二氯 - N - 异丙基 - 10 - 氧代 - 9 - 氧杂四环[4.4.0.0(2,5).0(3,8)]癸烷 - 4 - 甲酰胺，C₁₃H₁₅Cl₂NO₃，M(r) = 304.17，单斜晶系，P2(1)/a，a = 9.902(2)，b = 9.381(2)，c = 15.174(2) 埃，β = 103.25(1)°，Z = 4，Dχ = 1.47 g/cm³，Cu Kα（λ = 1.5418 埃），μ = 43.1 cm⁻¹，F(000) = 632，2107 个反射，I > 3σ(I)，R = 0.036。（I）代表了裂环立方烷的首个晶体学实例。（I）和（II）中分子的非键合距离（C4...C7）分别为 2.742(5) 和 2.717(3) 埃。分子笼状部分的 C - C 距离是立方烷的典型距离。
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