Crystal structure of hydro-cortisone 17-butyrate.

IF 0.9 Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-05 eCollection Date: 2014-12-01 DOI:10.1107/S1600536814023903
Yu Zhu, Wei Shen, Hai-Li Wang
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Abstract

In the title compound, C25H36O6, the two central cyclo-hexane rings exhibit a chair conformation. The terminal cyclo-hexene and cyclo-pentane rings are in half-chair and envelope conformations (with the C atom bearing the methyl substit-uent as the flap), respectively. The methyl group of the butyrate chain is disordered over two orientations, with a refined occupancy ratio of 0.742 (6):0.258 (6). Intra-molecular O-H⋯O and C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds into chains running parallel to the a axis.

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氢化可的松17-丁酸酯的晶体结构。
在标题化合物C25H36O6中,两个中心环己烷环呈椅状构象。末端环己烯环和环戊烷环分别呈半椅状构象和包络状构象(C原子带甲基取代基为瓣)。丁酸链上的甲基在两个方向上是无序的,其精细占有率为0.742(6):0.258(6)。在分子内观察到O- h⋯O和C-H⋯O氢键。在晶体中,分子由O- h⋯O氢键连接成平行于a轴的链。
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审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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