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Crystal and molecular structure of N-(Diethylaminothiocarbonyl)-N′-phenyl-benzamidine

✍ Scribed by Dr. U. Braun; J. Sieler; R. Richter; I. Leban; L. Golič


Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
271 KB
Volume
23
Category
Article
ISSN
0232-1300

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✦ Synopsis


Crystal and Molecular Structure of N-(Diethylaminothiocarbonyl) -N -phenyl-benzamidine Dedicated to Professor Hermann NEELS on the occasion of his 75th birthday The crystal structure of the title compound has been determined by X-ray diffractometer data collected on a CAD-4 diffractometer. C1,H21N,S crystallizes monoclinic, space group P 2Jn with a = 8.939(1) A, b = 18.992(3) A, c = 10.416(2) A, j3 = 97.29(2) A 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 A. Die Kristallstruktur der Titelverbindung wurde durch Rontgenstrukturanalyse bestimmt. Die Daten wurden mit einem CAD-4 Diffraktometer gesammelt. Cl,H,,N,S kristallisiert monoklin in der Raumgruppe P 2,/n mit a = 8,939(1) A, b = 18,992(3) A, c = 10,416(2) A, j3 = 97,29(2)' und Z = 4. Die Verfeinerung nach der Methode der kleinsten Fehlerquadrate ergab einen R-Wert von 0,107 fur 2647 beobachtete Reflexe. Das Molekul besitzt eine Konfiguration, die a m besten mit Z, E' beschrieben werden kann und liegt in der tautomeren Enamin-Form vor. Die Molekule bilden unendliche Ketten, die


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