Crystallography Open Database

Information card for entry 7242513

Preview

Coordinates	7242513.cif
Original paper (by DOI)	HTML

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	7.5763 ± 0.0008 Å
b	8.5961 ± 0.0009 Å
c	10.7211 ± 0.001 Å
α	100.721 ± 0.003°
β	99.964 ± 0.003°
γ	91.329 ± 0.004°
Cell volume	674.59 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
263288 (current)	2021-03-24	cif/ Adding structures of 7242513, 7242514 via cif-deposit CGI script.	7242513.cif