Crystallography Open Database

Information card for entry 7242514

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Structure parameters

Formula	C12 H10 F3 N3 O4
Calculated formula	C12 H10 F3 N3 O4
SMILES	c1(ccc(c(c1)C(F)(F)F)N(=O)=O)N1C(=O)NC(C1=O)(C)C
Title of publication	Polymorphic forms of antiandrogenic drug nilutamide: structural and thermodynamic aspects
Authors of publication	Surov, Artem Olegovich; Voronin, Alexander P.; Drozd, Ksenia V.; Gruzdev, Matvey Sergeevich; Prashanth, Jupally; Balasubramanian, Sridhar; Perlovich, German L.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	11.1754 ± 0.0005 Å
b	10.0868 ± 0.0004 Å
c	23.6466 ± 0.001 Å
α	90°
β	101.827 ± 0.0019°
γ	90°
Cell volume	2608.95 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242514.cif
263288	2021-03-24	cif/ Adding structures of 7242513, 7242514 via cif-deposit CGI script.	7242514.cif