C9 conformation of N-(N alpha-[(tert.-butyloxy)-carbonyl]-L-alanyl)-N,N'-dicyclohexylu rea in solid and solution.

C Sudarsanakumar, S Srinivasan, R Jayakumar
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Abstract

An X-ray diffraction study was carried out on a single crystal of N-(N alpha-[(tert.-butyloxy)-carbonyl]-L-alanyl)-N,N'-dicyclohexylur ea belonging to the tetragonal space group P4(1)2(1)2, having cell dimensions a = b = 10.102(3) A, c = 46.067(7) A, V = 4701.2 A3, Z = 8. The crystal structure was solved by direct methods and refined to an R value of 0.056 for 1602 unique reflections with I greater than 2.5 sigma(I). Crystal structure analysis shows the presence of an intramolecular N-H ... O=C H-bond stabilizing the molecule in a folded form similar to that of a beta turn, forming a nine-membered ring. IR and 1H-NMR studies in CDCl3 solution confirm the stable folded conformation found in the crystalline state, as well as the existence of N-H ... O=C H-bonds in the title compound, as in peptides.

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N-(N α -[(叔丁氧基)羰基]- l -丙烯基)-N,N'-双环己基脲在固体和溶液中的C9构象。
用x射线衍射研究了N-(N α -[(叔丁氧基)羰基]- l -丙烯基)-N,N'-双环己基a单晶,该单晶属于四方空间群P4(1)2(1)2,晶胞尺寸a = b = 10.102(3) a, c = 46.067(7) a, V = 4701.2 A3, Z = 8。用直接法求解晶体结构,得到1602个I大于2.5 σ (I)的唯一反射的R值为0.056。晶体结构分析表明分子内存在N-H…O=C氢键稳定分子的折叠形式类似于β转,形成一个九元环。在CDCl3溶液中的IR和1H-NMR研究证实了在晶体状态下发现的稳定的折叠构象,以及N-H…在标题化合物中,如肽中的O=C氢键。
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