Crystallography Open Database

Information card for entry 7249733

Preview

Coordinates	7249733.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Flu.D-PTSA(2:2)
Formula	C14 H13 F3 N2 O5 S
Calculated formula	C14 H13 F3 N2 O5 S
Title of publication	Flutamide degradation driven by sulfonic acids: unforeseen salts and salt polymorphs of a degraded flutamide impurity
Authors of publication	Prashanth, Jupally; Pisini, Krishna Prasad; Surampudi, Anuja Venkata Sai Durga; Nechipadappu, Sunil Kumar; Swain, Debasish; Balasubramanian, Sridhar
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	7
Pages of publication	997 - 1015
a	29.2994 ± 0.0002 Å
b	7.4757 ± 0.0005 Å
c	14.7336 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3227.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
298210 (current)	2025-03-04	cif/ Updating files of 7249729, 7249730, 7249731, 7249732, 7249733, 7249734, 7249735, 7249736 Original log message: Adding full bibliography for 7249729--7249736.cif.	7249733.cif
297053	2025-01-04	cif/ Adding structures of 7249729, 7249730, 7249731, 7249732, 7249733, 7249734, 7249735, 7249736 via cif-deposit CGI script.	7249733.cif