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Crystal and molecular structure of N‐(Diethylaminothiocarbonyl)‐N′‐phenyl‐benzamidine
Author(s) -
Braun U.,
Sieler J.,
Richter R.,
Leban I.,
Golič L.
Publication year - 1988
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170230106
Subject(s) - monoclinic crystal system , diffractometer , crystal structure , crystallography , molecule , benzamidine , intermolecular force , crystal (programming language) , chemistry , tautomer , enamine , stereochemistry , organic chemistry , enzyme , computer science , programming language , catalysis
The crystal structure of the title compound has been determined by X‐ray diffractometer data collected on a CAD‐4 diffractometer. C 18 H 21 N 3 S crystallizes monoclinic, space group P 2 1 /n with a = 8.939(1) Å, b = 18.992(3) Å, c = 10.416(2) Å, β = 97.29(2) Å and Z = 4. Least‐squares refinement gave a value of R = 0.107 for 2647 observed reflections. The molecule has a configuration which can be described best by Z, E′ and exists in the tautomeric enamine form. The molecules form infinite chains connected by intermolecular N—H … S interactions, with H … S distances of 2.46 Å.