Crystallography Open Database

Information card for entry 2311291

Preview

Coordinates	2311291.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine methanol monosolvate
Formula	C19 H26 N2 O S
Calculated formula	C19 H26 N2 O S
SMILES	C1CN(CCN1)c1ccccc1Sc1c(cc(cc1)C)C.CO
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	13.21 ± 0.0007 Å
b	18.15 ± 0.0009 Å
c	8.1746 ± 0.0004 Å
α	90°
β	104.378 ± 0.002°
γ	90°
Cell volume	1898.57 ± 0.17 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	0.1056
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	2311291.cif