Crystallography Open Database

Information card for entry 2107971

Preview

Coordinates	2107971.cif
Original IUCr paper	HTML

Structure parameters

Formula	C25 H30 N2 O4 S
Calculated formula	C25 H30 N2 O4 S
SMILES	c1(ccc(cc1C)C)Sc1ccccc1N1CC[NH2+]CC1.C(=O)(c1ccc(cc1)O)[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	16.9513 ± 0.0009 Å
b	6.9458 ± 0.0005 Å
c	21.5346 ± 0.0011 Å
α	90°
β	95.409 ± 0.001°
γ	90°
Cell volume	2524.2 ± 0.3 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	0.1487
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	2107971.cif