Lynch V M, Tanaka T, Fishpaugh J R, Martin S F, Davis B E
Department of Chemistry, University of Texas, Austin 78712.
Acta Crystallogr C. 1990 Jul 15;46 ( Pt 7):1351-3. doi: 10.1107/s0108270190002104.
C28H34O2S, Mr = 434.64, triclinic, P1, a = 8.9868 (7), b = 11.2933 (11), c = 12.3497 (6) A, alpha = 80.937 (6), beta = 73.108 (5), gamma = 87.405 (7) degrees, V = 1184.32 (15) A3, Z = 2, Dx = 1.22 g cm-3, mu = 1.509 cm-1, Mo K alpha radiation, lambda = 0.7107 A, F(000) = 468, T = 298 K, R = 0.0583 for 6924 reflections [Fo greater than or equal to 4 sigma(Fo)]. The cyclooctane portion of the [5.3.1] ring system is in the boat-chair conformation while the cyclohexene portion assumes the boat conformation. The carbonyl group and the alkene group are nearly parallel in the molecule with a dihedral angle of 14.9 (1) degree between planes through the two groups. Ring strain appears to cause distortion in the alkene functionality. The bond length [C7-C8 1.343 (2) A] is long for an isolated C-C double bond. The torsion angles deviate between 3.7 (2) and 18.39 (14) degrees (absolute values) from ideality. This twist in the alkene group is reflected in the non-planarity of the group [max. deviation -0.177 (2) A for C9] and in the dihedral angle between the nearly planar portions (C6,C7,C8,C11 and C7,C8,C9,C16) which is 12.1 (1) degrees.
C28H34O2S，Mr = 434.64，三斜晶系，P1，a = 8.9868(7)，b = 11.2933(11)，c = 12.3497(6) Å，α = 80.937(6)，β = 73.108(5)，γ = 87.405(7)°，V = 1184.32(15) Å3，Z = 2，Dx = 1.22 g cm-3，μ = 1.509 cm-1，钼Kα辐射，λ = 0.7107 Å，F(000) = 468，T = 298 K，对6924个反射[Fo≥4σ(Fo)]，R = 0.0583。[5.3.1]环系的环辛烷部分呈船椅构象，而环己烯部分呈船式构象。分子中的羰基和烯烃基几乎平行，通过这两个基团的平面之间的二面角为14.9(1)°。环张力似乎导致烯烃官能团发生畸变。对于孤立的C - C双键，键长[C7 - C8 1.343(2) Å]较长。扭转角与理想值的偏差在3.7(2)至18.39(14)°之间(绝对值)。烯烃基中的这种扭曲反映在该基团的非平面性上[C9的最大偏差为 - 0.177(2) Å]以及在近乎平面部分(C6、C7、C8、C11和C7、C8、C9、C16)之间的二面角为12.1(1)°。
