Crystallography Open Database

Information card for entry 7249053

Preview

Coordinates	7249053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Febuxostat
Formula	C16 H16 N2 O3 S
Calculated formula	C16 H16 N2 O3 S
Title of publication	Crystal structure of febuxostat marketed polymorph determined by electron diffraction and reinforced by X-ray crystallography
Authors of publication	Ungur, Doriana T.; Lanza, Arianna; Stam, Danny; Guguta, Carmen; Iordache, Coca; Fruth, Victor; Santiso-Quinones, Gustavo; Pop, Mihaela M.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	32
Pages of publication	4295 - 4304
a	8.9872 ± 0.0006 Å
b	13.7547 ± 0.0009 Å
c	26.5649 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3283.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294506 (current)	2024-09-06	cif/ Updating files of 7249053 Original log message: Adding full bibliography for 7249053.cif.	7249053.cif
293424	2024-07-17	cif/ Adding structures of 7249053 via cif-deposit CGI script.	7249053.cif