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（金刚烷-1-基）（苯硫基）甲酮

(Adamantan-1-yl)(phenyl-sulfan-yl)methanone.

作者信息

El-Azab Adel S, Abdel-Aziz Alaa A-M, Al-Swaidan Ibrahim A, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2104. doi: 10.1107/S1600536812026116. Epub 2012 Jun 16.

DOI:10.1107/S1600536812026116
PMID:22798782
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3393917/
Abstract

Two independent mol-ecules (A and B) comprises the asymmetric unit of the title ester, C(17)H(20)OS. The phenyl ring is inclined with respect to the thio-carboxyl group, forming dihedral angles of 58.95 (6) (in mol-ecule A) and 62.28 (6)° (in mol-ecule B). In each independent mol-ecule, one adamantyl methyl-ene C atom is nearly coplanar with the thio-carboxyl group. The major difference between mol-ecules A and B relates to the relationship between the S atom and the coplanar adamantyl methyl-ene C atom [C(a)-C(q)-C(c)-S torsion angles = 178.25 (8) and 6.81 (13)°, respectively; C(a) = adamantyl methyl-ene C atom, C(q) = quaternary C atom and C(c) = carbonyl C atom], whereby the S atom in mol-ecule A has an anti relationship with the methyl-ene C atom and in mol-ecule B, the S atom is syn. In the crystal, C-H⋯π inter-actions are formed leading to supra-molecular layers in the ac plane.

摘要

两个独立分子（A和B）构成了标题酯C(17)H(20)OS的不对称单元。苯环相对于硫代羧基倾斜，在分子A中形成的二面角为58.95 (6)°，在分子B中为62.28 (6)°。在每个独立分子中，一个金刚烷基亚甲基C原子与硫代羧基近乎共面。分子A和B之间的主要差异在于S原子与共面的金刚烷基亚甲基C原子之间的关系[C(a)-C(q)-C(c)-S扭转角分别为178.25 (8)°和6.81 (13)°；C(a) = 金刚烷基亚甲基C原子，C(q) = 季C原子，C(c) = 羰基C原子]，其中分子A中的S原子与亚甲基C原子呈反式关系，而在分子B中，S原子是顺式的。在晶体中，形成了C-H⋯π相互作用，导致在ac平面上形成超分子层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/6b97f64af1cb/e-68-o2104-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/eb121b73e8fc/e-68-o2104-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/6c72dd0dead3/e-68-o2104-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/6b97f64af1cb/e-68-o2104-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/eb121b73e8fc/e-68-o2104-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/6c72dd0dead3/e-68-o2104-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e38/3393917/6b97f64af1cb/e-68-o2104-fig3.jpg

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