Crystal structure of (E)-doxepin hydrochloride, C19H22NOCl

Autor:	Thomas N. Blanton, James A. Kaduk, Jerry Hong, Amy M. Gindhart, Joseph T. Golab
Rok vydání:	2021
Předmět:	Radiation Hydrogen bond Chemistry Rietveld refinement Hydrochloride Crystal structure Condensed Matter Physics Chloride chemistry.chemical_compound Crystallography medicine General Materials Science Methylene Isostructural Instrumentation Powder diffraction medicine.drug
Zdroj:	Powder Diffraction. 36:43-49
ISSN:	1945-7413 0885-7156
Popis:	The crystal structure of (E)-doxepin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. (E)-doxepin hydrochloride crystallizes in space group P21/a (#14) with a = 13.78488(7), b = 8.96141(7), c = 14.30886(9) Å, β = 96.5409(5)°, V = 1756.097(12) Å3, and Z = 4. There is a strong discrete hydrogen bond between the protonated nitrogen atom and the chloride anion. There are six C–H⋯Cl hydrogen bonds between the methyl groups and the chloride, as well as additional hydrogen bonds from methylene groups and the vinyl proton. The hydrogen bonds are important in determining the solid-state conformation of the cation. The compound is essentially isostructural to amitriptyline hydrochloride. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1613.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e54c65f53fe900525df97189e7842af3 https://doi.org/10.1017/s0885715621000063 Zobrazit plný text záznamu