Crystallography Open Database

Information card for entry 8107299

Preview

Coordinates	8107299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 F5 N2 O3
Calculated formula	C20 H15 F5 N2 O3
SMILES	Fc1c(CN2C(=O)NC(=O)C(=C2C)c2cccc(OC)c2F)c(ccc1)C(F)(F)F
Title of publication	The crystal structure of 5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione, C20H15F5N2O3
Authors of publication	Wu, Yundeng; Xie, Jun; Wan, Hui; Xu, Xiangyang; Li, Jian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1083 - 1085
a	10.9913 ± 0.0004 Å
b	11.0451 ± 0.0005 Å
c	30.3925 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3689.6 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
284155 (current)	2023-06-02	cif/ Adding structures of 8107299 via cif-deposit CGI script.	8107299.cif