Crystallography Open Database

Information card for entry 7214657

Preview

Coordinates	7214657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N2 O2.5 S
Calculated formula	C18 H16 Cl N2 O2.4975 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	20.9182 ± 0.0015 Å
b	12.4873 ± 0.0008 Å
c	12.8222 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3349.3 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214657.cif
110938	2014-04-20	cif/ Adding structures of 7214655, 7214656, 7214657, 7214658 via cif-deposit CGI script.	7214657.cif