石斛碱ABC环合成子的结构。
Structure of the ABC ring synthon of dendrobine.
作者信息
Lynch V M, Li W, Martin S F
机构信息
Department of Chemistry, University of Texas, Austin 78712.
出版信息
Acta Crystallogr C. 1988 Jan 15;44 ( Pt 1):187-9. doi: 10.1107/s0108270187008321.
(1R,4S,8S,11R)-11-Methyl-3-[(R)-alpha-phenyl-ethyl]-3- azatricyclo[6.2.1.0(4.11)]undec-5-en-2-one, C19H23NO, Mr = 281.40, orthorhombic, P2(1)2(1)2(1), a = 9.534 (2), b = 11.055 (4), C = 14.372 (4) A, V = 1514.8 (8) A, Z = 4, Dx = 1.23 (163 K), Dm = 1.15 g cm-3 (295 K), lambda(Mo K alpha) = 0.71069 A, mu = 0.702 cm-1, F(000) = 608, T = 163 K, R = 0.0387 for 2310 reflections. The absolute configuration is assigned on the basis of internal comparison with the alpha-methylbenzylamine moiety. The tricyclic ring system is concave. The N appears to be sp2 hybridized [N is 0.0661 (1) A from the plane through C atoms bound to it] and conjugated through the carbonyl group [short C-N bond [1.351 (2) A]]. Ring strain appears to cause a slight increase in the C-C bond lengths of the center atom of the tricyclic ring system. The average bond length from this atom to the three other ring C atoms is 1.557 (1) A while the average bond length for all other sp3-C to sp3-C bonds is 1.529 (1) A.
（1R，4S，8S，11R）-11-甲基-3- [（R）-α-苯基-乙基]-3-氮杂三环[6.2.1.0（4.11）]十一碳-5-烯-2-酮，C19H23NO，Mr = 281.40，正交晶系，P2(1)2(1)2(1)，a = 9.534 (2)，b = 11.055 (4)，c = 14.372 (4) Å，V = 1514.8 (8) ų，Z = 4，Dx = 1.23 (163 K)，Dm = 1.15 g cm⁻³ (295 K)，λ(Mo Kα) = 0.71069 Å，μ = 0.702 cm⁻¹，F(000) = 608，T = 163 K，对2310个反射的R = 0.0387。绝对构型是基于与α-甲基苄胺部分的内部比较确定的。三环体系是凹面的。N似乎是sp²杂化 [N与与之相连的C原子所在平面的距离为0.0661 (1) Å] 并且通过羰基共轭 [C-N键短 [1.351 (2) Å]]。环张力似乎导致三环体系中心原子的C-C键长度略有增加。该原子与其他三个环C原子的平均键长为1.557 (1) Å，而所有其他sp³-C至sp³-C键的平均键长为1.529 (1) Å。
Zotero 插件