Crystallography Open Database

Information card for entry 2107972

Preview

Coordinates	2107972.cif
Original IUCr paper	HTML

Structure parameters

Formula	C25 H28 N2 O3 S
Calculated formula	C25 H28 N2 O3 S
SMILES	c1(ccc(cc1C)C)Sc1ccccc1N1CC[NH2+]CC1.C(=O)(c1ccc(cc1)O)[O-]
Title of publication	Structures and physicochemical properties of vortioxetine salts
Authors of publication	Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	723 - 732
a	8.6363 ± 0.0003 Å
b	20.6504 ± 0.0008 Å
c	12.9243 ± 0.0006 Å
α	90°
β	93.435 ± 0.001°
γ	90°
Cell volume	2300.82 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186842 (current)	2016-09-30	cif/ hkl/ Adding structures of 2107970, 2107971, 2107972, 2107973, 2107974, 2107975, 2107976, 2107977 via cif-deposit CGI script.	2107972.cif