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2-氧代-1,2-二苯基-乙基 二异丙基氨基甲酸酯的晶体结构

Crystal structure of 2-oxo-1,2-di-phenyl-ethyl diiso-propyl-carbamate.

作者信息

Martens Viktor, Görls Helmar, Imhof Wolfgang

机构信息

Institute of Integrated Natural Sciences, University Koblenz - Landau, Universitätsstr. 1, 56070 Koblenz, Germany.

Institute of Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Humboldtstr. 8, 07743 Jena, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Oct 13;77(Pt 11):1091-1094. doi: 10.1107/S2056989021010367. eCollection 2021 Nov 1.

DOI:10.1107/S2056989021010367
PMID:34868642
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8587984/
Abstract

The title compound, CHNO, crystallized as a racemic twin in the Sohnke space group 2. In the mol-ecular structure of the title compound, both enanti-omers show a highly similar conformation with the urethane function and the benzoyl group showing an almost perpendicular arrangement [the dihedral angle is 72.46 (8)° in the -enanti-omer and 76.21 (8)° in the -enanti-omer]. In the crystal structure, mol-ecules of both enanti-omers show infinite helical arrangements parallel to the axis formed by weak C-H⋯O hydrogen bonds between the phenyl ring of the benzoyl group and the carbamate carbonyl group. In case of the -enanti-omer, this helix is additionally stabilized by a bifurcated hydrogen bond between the carbonyl function of the benzoyl group towards both phenyl groups of the mol-ecule.

摘要

标题化合物CHNO以对映体孪晶形式结晶于 Sohnke 空间群2中。在标题化合物的分子结构中，两种对映体均呈现出高度相似的构象，其中氨基甲酸酯官能团和苯甲酰基几乎呈垂直排列[在 - 对映体中，二面角为72.46 (8)°，在 - 对映体中为76.21 (8)°]。在晶体结构中，两种对映体的分子均呈现出平行于 轴的无限螺旋排列，这是由苯甲酰基的苯环与氨基甲酸酯羰基之间的弱C-H⋯O氢键形成的。对于 - 对映体，该螺旋结构还通过苯甲酰基的羰基与分子的两个苯环之间的分叉氢键得到进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/63668e88e5cc/e-77-01091-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/7043dbdc139d/e-77-01091-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/d454b88d0b0f/e-77-01091-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/63668e88e5cc/e-77-01091-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/7043dbdc139d/e-77-01091-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/d454b88d0b0f/e-77-01091-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c10/8587984/63668e88e5cc/e-77-01091-fig3.jpg

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