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17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]-methanol (3/1).

作者信息

Ketuly Kamal Aziz, Hadi A Hamid A, Ng Seik Weng, Tiekink Edward R T

机构信息

Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1160-1. doi: 10.1107/S1600536811013651. Epub 2011 Apr 16.

Abstract

Three independent mol-ecules of the title estrone derivative and a mol-ecule of methanol comprise the asymmetric unit of the title compound [systematic name: 13-methyl-6,7,8,9,11,12,13,14,15,16-deca-hydro-cyclo-penta-[a]phenanthren-3-ol-meth-an-ol (3/1)], 3C(18)H(24)O·CH(3)OH. Two of the estrone mol-ecules exhibit 50:50 disorder (one displays whole-mol-ecule disorder and the other partial disorder in the fused five- and six-membered rings) so that five (partial) mol-ecular conformations are discernable. The conformation of the six-membered ring abutting the aromatic ring is close to a half-chair in all five components. The conformation of the six-membered ring fused to the five-membered ring is based on a chair with varying degrees of distortion ranging from minor to significant. Two distinct conformations are found for the five-membered ring: in four mol-ecules, the five-membered ring is twisted about the bond linking it to the six-membered ring, and in the other, the five-membered ring is an envelope with the quaternary C atom being the flap atom. The crystal packing features O-H⋯O hydrogen bonding whereby the four mol-ecules comprising the asymmetric unit are linked into a supra-molecular chain along the b axis.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/96dc/3089339/f9f2aefc6619/e-67-o1160-fig1.jpg

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