Crystallography Open Database

Information card for entry 4504082

Preview

Coordinates	4504082.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Venlafaxine hydrochloride
Formula	C17 H28 Cl N O2
Calculated formula	C17 H28 Cl N O2
SMILES	C1C(O)(C(C[NH+](C)C)c2ccc(OC)cc2)CCCC1.[Cl-]
Title of publication	Stable Polymorph of Venlafaxine Hydrochloride by Solid-to-Solid Phase Transition at High Temperature
Authors of publication	Roy, Saikat; Bhatt, Prashant M.; Nangia, Ashwini; Kruger, Gert J.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	3
Pages of publication	476
a	5.887 ± 0.01 Å
b	19.37 ± 0.03 Å
c	31.41 ± 0.05 Å
α	90°
β	92.16 ± 0.03°
γ	90°
Cell volume	3579 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3293
Residual factor for significantly intense reflections	0.1073
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.3127
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
179575 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40.	4504082.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504082.cif
44912	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504082 via cif-deposit CGI script.	4504082.cif