Crystallography Open Database

Information card for entry 7224391

Preview

Coordinates	7224391.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	etoricoxib-adipic acid cocrystal
Chemical name	5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine-hexane-1,6-dicarboxylic acid
Formula	C21 H20 Cl N2 O4 S
Calculated formula	C21 H20 Cl N2 O4 S
Title of publication	Can we exchange water in a hydrate structure: a case study of etoricoxib
Authors of publication	Mittapalli, Sudhir; Bolla, Geetha; Perumalla, Sravankumar; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	2825
a	16.6417 ± 0.0018 Å
b	5.4913 ± 0.0006 Å
c	23.838 ± 0.003 Å
α	90°
β	98.603 ± 0.002°
γ	90°
Cell volume	2153.9 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
182654 (current)	2016-05-06	cif/ Updating files of 7224391, 7224392, 7224393, 7224394, 7224395 Original log message: Adding full bibliography for 7224391--7224395.cif.	7224391.cif
176990	2016-02-26	cif/ Adding structures of 7224391, 7224392, 7224393, 7224394, 7224395 via cif-deposit CGI script.	7224391.cif