Crystallography Open Database

Information card for entry 7214655

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Structure parameters

Formula	C18 H15 Cl N2 O2 S
Calculated formula	C18 H15 Cl N2 O2 S
SMILES	c1(ccc(cc1)c1cc(cnc1c1ccc(C)nc1)Cl)S(=O)(=O)C
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	29.95 ± 0.012 Å
b	4.995 ± 0.002 Å
c	22.828 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	3415 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.2089
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214655.cif
180477	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.	7214655.cif
110938	2014-04-20	cif/ Adding structures of 7214655, 7214656, 7214657, 7214658 via cif-deposit CGI script.	7214655.cif