Crystal structure of a non-stoichiometric channel inclusion complex of 1-benzyl-6-phenylpiperidin-2-one-5-carboxylic acid with acetonitrile |
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Authors: | Tze-Lock Chan Si-San Kwong Thomas C. W. Mak Russell Kwok Xiao-Ming Chen Kai-Liang Shi |
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Affiliation: | (1) Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong;(2) Cutter Laboratories, Inc., 94710 Berkeley, CA, USA;(3) Department of Chemistry, Zhongshan University, Guangzhou, China;(4) The Wing On Company, Ltd., 211 Des Voeux Road, Hong Kong;(5) Department of Biochemistry, Sun Yat-Sen University of Medical Sciences, Guangzhou, China |
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Abstract: | C19H19NO3·x CH3CN (x=0.3),Mr=643.35, hexagonal, space groupP61 (No. 169),a=23.027(5),c=5.775(1) Å,V=2652(1) Å3,Z=6. The structure was solved by direct methods and refined toR=0.077 for 1562 observed MoK reflections. The title heterocyclic carboxylic acid was established as thetrans isomer, with the phenyl and carboxyl substituents occupying pseudo-equatorial and equatorial positions, respectively, of the piperidin-2-one ring in a half-chair conformation. Acid host molecules related by the 61 screw operation are linked by intermolecular O–H...O (cyclic amide) hydrogen bonds to generate an open channel bounded by coaxial intertwined helices each having a pitch of 5c. Within each channel of free diameterca. 6.0 Å the acetonitrile molecules partially occupy highly disordered sites which do not lie on thec axis.Supplementary Data relating to this article are deposited with the British Library as Supplementary Publication No. SUP 82067 (13 pages). |
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Keywords: | 1-Benzyl-6-phenylpiperidin-2-one-5-carboxylic acid acetonitrile inclusion compound hydrogen bonding disorder |
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