（±）-（1S*，3S*）-3-羟基-8,11,11-三甲基-9-氧代双环[5.3.1]十一碳-7-烯-1-基苯甲酸酯的结构
Structure of (+/-)-(1S*,3S*)-3-hydroxy-8,11,11-trimethyl-9-oxobicyclo[5.3.1]undec-7- en-1-yl benzoate.
作者信息
Lynch V M, Fishpaugh J R, Martin S F, Davis B E
机构信息
Department of Chemistry, University of Texas, Austin 78712.
出版信息
Acta Crystallogr C. 1990 Jul 15;46 ( Pt 7):1353-5. doi: 10.1107/s0108270190002116.
C21H26O4, Mr = 342.43, monoclinic, P2(1)/n, a = 7.211 (2), b = 19.521 (6), c = 12.674 (3) A, beta = 95.04 (2) degrees, V = 1777.2 (8) A3, Z = 4, Dx = 1.28 g cm-3, Mo K alpha radiation, lambda = 0.7107 A, mu = 0.8152 cm-1, F(000) = 736, T = 163 K, R = 0.0632 for 3754 reflections [Fo greater than or equal to 4 sigma(Fo)]. The molecules exist as hydrogen-bonded dimers [O14-H14...O16 (related by -x, 1-y, 1-z), O14...O16 2.775 (2), H14...O16 1.93 (2) A, O14-H14...O16 175 (2) degrees] which stack in columns along b. Distortion at the bridgehead double bond is observed. Deviations from ideal values for the torsion angles around the double bond, C7-C8, are as large as 17.8 (2) degrees. The dihedral angle between planes through C6-C7-C8-C11 and C7-C8-C9-C15, the planar portions of the alkene moiety, is 13.4 (9) degrees. The Csp2--Csp3 bond lengths involving C7 are asymmetric with C7-C6 1.501 (2) and C7-C11 1.538 (2) A. The bond length C7-C8 is elongated [1.352 (3) A] for a C-C double bond. The enone system is also non-planar [max. deviation -0.404 (2) A for C10].
C21H26O4，Mr = 342.43，单斜晶系，P2(1)/n，a = 7.211(2)，b = 19.521(6)，c = 12.674(3)埃，β = 95.04(2)°，V = 1777.2(8)埃³，Z = 4，Dx = 1.28克/厘米³，钼Kα辐射，λ = 0.7107埃，μ = 0.8152厘米⁻¹，F(000) = 736，T = 163K，对于3754个反射[Fo≥4σ(Fo)]，R = 0.0632。分子以氢键连接的二聚体形式存在[O14-H14...O16（通过-x，1-y，1-z相关），O14...O16 2.775(2)，H14...O16 1.93(2)埃，O14-H14...O16 175(2)°]，它们沿b轴堆积成列。观察到桥头双键处的扭曲。围绕双键C7-C8的扭转角与理想值的偏差高达17.8(2)°。通过C6-C7-C8-C11和C7-C8-C9-C15的平面（烯烃部分的平面部分）之间的二面角为13.4(9)°。涉及C7的Csp2--Csp3键长不对称，C7-C6为1.501(2)埃，C7-C11为1.538(2)埃。对于C-C双键，键长C7-C8被拉长[1.352(3)埃]。烯酮体系也不是平面的[C10的最大偏差为-0.404(2)埃]。
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