N-叔丁氧羰基-L-苯丙氨酸苄酯的结构。
Structure of N-tert-butoxycarbonyl-L-phenylalanine benzyl ester.
作者信息
Gikas M, Agelis G, Matsoukas J, Moore G J, Dupont L, Englebert S
机构信息
Department of Chemistry, University of Patras, Greece.
出版信息
Acta Crystallogr C. 1992 Jan 15;48 ( Pt 1):216-7. doi: 10.1107/s0108270191007771.
C21H25NO4, Mr = 355.4, monoclinic, P2(1), a = 5.206 (2), b = 17.294 (4), c = 10.972 (2) A, beta = 98.91 (1) degrees, V = 976 (1) A3, Z = 2, Dx = 1.21 Mg m-3, lambda(Cu K alpha) = 1.5418 A, mu = 0.68 mm-1, F(000) = 380, T = 293 K, final R = 0.071 for 1186 observed reflections. The structure is stabilized in the a direction by means of intermolecular hydrogen bonds [N(1) ... O(2i) = 3.01 (1) A, (i) = x + 1, y, z]. The urethane amide bond adopts the trans conformation [H(1)-N(1)-C(5) = O(2) = 169 (3) degrees]. The butoxycarbonyl (Boc) moiety is directed away from both the phenylalanine aromatic ring and the benzyl ester ring, in contrast to the arrangement observed in Bocphenylalanine phenacyl ester [Vlassi, Germain, Matsoukas, Psachoulia, Voliotis & Leban (1987). Acta Cryst. C43, 2173-2175]. The orientation assumed by the Boc group may be the result of steric restrictions imposed by both rings.
C21H25NO4，Mr = 355.4，单斜晶系，P2(1)，a = 5.206 (2)，b = 17.294 (4)，c = 10.972 (2) Å，β = 98.91 (1)°，V = 976 (1) ų，Z = 2，Dx = 1.21 Mg m⁻³，λ(Cu Kα) = 1.5418 Å，μ = 0.68 mm⁻¹，F(000) = 380，T = 293 K，对1186个观测反射的最终R值为0.071。该结构通过分子间氢键在a方向上得以稳定 [N(1)…O(2i) = 3.01 (1) Å，(i) = x + 1，y，z]。氨基甲酸酯酰胺键呈反式构象 [H(1)-N(1)-C(5)=O(2)=169 (3)°]。与在Boc苯丙氨酸苯甲酰酯中观察到的排列情况相反，丁氧羰基（Boc）部分远离苯丙氨酸芳香环和苄酯环 [弗拉西、热尔曼、马苏卡斯、普萨乔利亚、沃利奥蒂斯和莱班（1987年）。《晶体学报》C43，2173 - 2175]。Boc基团所呈现的取向可能是两个环施加的空间位阻限制的结果。
Zotero 插件