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.

中文翻译：

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(E)-盐酸多塞平的晶体结构，C19H22NOCl

晶体结构 (乙)-doxepin hydrochloride 已使用同步加速器 X 射线粉末衍射数据进行了求解和改进，并使用密度泛函技术进行了优化。(乙)-盐酸多塞平在空间群中结晶磷21/一种（＃14）与一种= 13.78488(7),b= 8.96141(7),C= 14.30886(9) 埃，β= 96.5409(5)°,五= 1756.097(12) Å3， 和Z= 4. 质子化的氮原子和氯阴离子之间有很强的离散氢键。甲基和氯化物之间有六个 C-H⋯Cl 氢键，以及来自亚甲基和乙烯基质子的额外氢键。氢键对于确定阳离子的固态构象很重要。该化合物与盐酸阿米替林基本上是同构的。粉末图案作为条目 00-066-1613 包含在 Powder Diffraction File™ 中。