Crystallography Open Database

Information card for entry 7224392

Preview

Coordinates	7224392.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	etoricoxib-caprolactam dihydrate
Chemical name	5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-Azepan-2-one dihydrate
Formula	C42 H45 Cl2 N5 O7 S2
Calculated formula	C42 H45 Cl2 N5 O7 S2
SMILES	S(=O)(=O)(c1ccc(c2cc(Cl)cnc2c2cnc(cc2)C)cc1)C.S(=O)(=O)(c1ccc(c2c(ncc(Cl)c2)c2ccc(nc2)C)cc1)C.N1C(=O)CCCCC1.O.O
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	12.552 ± 0.003 Å
b	12.574 ± 0.003 Å
c	14.989 ± 0.003 Å
α	96.69 ± 0.003°
β	114.553 ± 0.002°
γ	90.099 ± 0.003°
Cell volume	2133.8 ± 0.8 Å³
Cell temperature	278 ± 2 K
Ambient diffraction temperature	278 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7224392.cif
176990	2016-02-26	cif/ Adding structures of 7224391, 7224392, 7224393, 7224394, 7224395 via cif-deposit CGI script.	7224392.cif