Crystallography Open Database

Information card for entry 2238857

Preview

Coordinates	2238857.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylazanium benzenesulfonate monohydrate
Formula	C23 H35 N O6 S
Calculated formula	C23 H35 N O6 S
SMILES	c1(ccc(cc1)OC)C(C1(CCCCC1)O)C[NH+](C)C.S(=O)(=O)(c1ccccc1)[O-].O
Title of publication	Venlafaxine besylate monohydrate
Authors of publication	Corvalan, Carolina H.; Vega, Daniel R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1737 - o1738
a	10.1163 ± 0.0005 Å
b	10.2176 ± 0.0004 Å
c	13.8162 ± 0.0006 Å
α	72.074 ± 0.004°
β	70.108 ± 0.004°
γ	63.889 ± 0.005°
Cell volume	1184.53 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2238857.cif
92143	2014-01-12	cif/ Adding structures of 2238857 via cif-deposit CGI script.	2238857.cif