Crystallography Open Database

Information card for entry 7214112

Preview

Coordinates	7214112.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Celecoxib-Caprolactam
Formula	C23 H25 F3 N4 O3 S
Calculated formula	C23 H25 F3 N4 O3 S
SMILES	S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=C1NCCCCC1
Title of publication	Celecoxib cocrystal polymorphs with cyclic amides: synthons of a sulfonamide drug with carboxamide coformers
Authors of publication	Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	24
a	11.7189 ± 0.0011 Å
b	8.7409 ± 0.0006 Å
c	12.0503 ± 0.001 Å
α	90°
β	103.353 ± 0.01°
γ	90°
Cell volume	1200.99 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180472 (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 7/21/41.	7214112.cif
105245	2014-03-12	cif/ Adding structures of 7214110, 7214111, 7214112, 7214113, 7214114, 7214115 via cif-deposit CGI script.	7214112.cif