Crystallography Open Database

Information card for entry 7214658

Preview

Coordinates	7214658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl N2 O2.69 S
Calculated formula	C18 H15 Cl N2 O2.694 S
Title of publication	Polymorphs and hydrates of Etoricoxib, a selective COX-2 inhibitor
Authors of publication	Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	5785
a	10.889 ± 0.002 Å
b	12.359 ± 0.003 Å
c	12.803 ± 0.003 Å
α	90°
β	93.496 ± 0.007°
γ	90°
Cell volume	1719.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0649
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214658.cif
110938	2014-04-20	cif/ Adding structures of 7214655, 7214656, 7214657, 7214658 via cif-deposit CGI script.	7214658.cif