Crystallography Open Database

Information card for entry 7214111

Preview

Coordinates	7214111.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Celecoxib-Aza-2-cyclooctanone
Formula	C24 H27 F3 N4 O3 S
Calculated formula	C24 H27 F3 N4 O3 S
SMILES	O=C1NCCCCCC1.S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N
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	8.0409 ± 0.0005 Å
b	27.2426 ± 0.0018 Å
c	11.7927 ± 0.0008 Å
α	90°
β	105.806 ± 0.007°
γ	90°
Cell volume	2485.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1211
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2099
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7214111.cif
105245	2014-03-12	cif/ Adding structures of 7214110, 7214111, 7214112, 7214113, 7214114, 7214115 via cif-deposit CGI script.	7214111.cif