Crystallography Open Database

Information card for entry 1574201

Preview

Coordinates	1574201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Celecoxib form I
Chemical name	4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Formula	C17 H14 F3 N3 O2 S
Calculated formula	C17 H14 F3 N3 O2 S
Title of publication	How elastically flexible can molecular crystals be? - a new record.
Authors of publication	Zhou, Zhengzheng; Joshi, Vikram Chandrashekhar; Guo, Yiwang; Xiang, Tianyi; Wang, Zijian; Sun, Changquan Calvin
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	5797 - 5802
a	4.9533 ± 0.001 Å
b	16.174 ± 0.003 Å
c	32.778 ± 0.006 Å
α	101.872 ± 0.003°
β	93.3 ± 0.004°
γ	97.149 ± 0.004°
Cell volume	2540.5 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0667
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
298829 (current)	2025-04-05	cif/ Updating files of 1574201 Original log message: Adding full bibliography for 1574201.cif.	1574201.cif
298555	2025-03-22	cif/ Adding structures of 1574201 via cif-deposit CGI script.	1574201.cif