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[(2R,3R)-3-(4-硝基苯基)氮杂环丙烷-2-基]甲醇一水合物

[(2R,3R)-3-(4-Nitro-phen-yl)aziridin-2-yl]methanol monohydrate.

作者信息

Gaumet V, Denis C, Leal F, Madesclaire M, Zaitsev V P

机构信息

UMR 990, INSERM, Université d'Auvergne, Laboratoire de Chimie Physique, Faculté de Pharmacie, 63001 Clermont-Ferrand, France.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 May 18;69(Pt 6):o927. doi: 10.1107/S1600536813013391. Print 2013 Jun 1.

DOI:10.1107/S1600536813013391
PMID:23795095
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3685076/
Abstract

The title monohydrate, C9H10N2O3·H2O, contains an aziridine ring including two contiguous stereocenters, both of which exhibit an R configuration. The methyl-hydroxy and nitro-phenyl groups are cis-disposed about the aziridine ring. The mean plane of the benzene ring is tilted to the aziridine ring by 66.65 (8)°. The nitro group is nearly coplanar with the benzene ring [dihedral angle = 2.5 (2)°]. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, generating supra-molecular layers parallel to (001).

摘要

标题一水合物C9H10N2O3·H2O包含一个氮杂环丙烷环，其中有两个相邻的立体中心，二者均呈R构型。甲基羟基和硝基苯基围绕氮杂环丙烷环呈顺式排列。苯环的平均平面与氮杂环丙烷环倾斜66.65 (8)°。硝基与苯环几乎共面[二面角 = 2.5 (2)°]。在晶体中，各组分通过N—H⋯O、O—H⋯N和O—H⋯O氢键相连，形成平行于(001)的超分子层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/6c828f7387d5/e-69-0o927-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/6ea82e9facc6/e-69-0o927-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/ae036d9aac3f/e-69-0o927-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/6c828f7387d5/e-69-0o927-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/6ea82e9facc6/e-69-0o927-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/ae036d9aac3f/e-69-0o927-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d44/3685076/6c828f7387d5/e-69-0o927-fig3.jpg

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