Crystallography Open Database

Information card for entry 2311290

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Coordinates	2311290.cif
Original IUCr paper	HTML

Structure parameters

Common name	vortioxetine
Chemical name	1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine
Formula	C18 H22 N2 S
Calculated formula	C18 H22 N2 S
SMILES	c1(ccc(cc1C)C)Sc1ccccc1N1CCNCC1
Title of publication	Crystal structures of vortioxetine and its methanol monosolvate.
Authors of publication	Zhou, Xin-Bo; Gu, Jian-Ming; Sun, Meng-Ying; Hu, Xiu-Rong; Wu, Su-Xiang
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 8
Pages of publication	883 - 885
a	7.616 ± 0.0004 Å
b	8.3267 ± 0.0005 Å
c	13.9011 ± 0.0007 Å
α	84.999 ± 0.002°
β	77.631 ± 0.001°
γ	74.347 ± 0.002°
Cell volume	828.75 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
245763 (current)	2019-12-25	cif/ Adding structures of 2311290, 2311291 via cif-deposit CGI script.	2311290.cif