Crystallography Open Database

Information card for entry 8107392

Preview

Coordinates	8107392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 Cl F2 N5 O2
Calculated formula	C19 H12 Cl F2 N5 O2
SMILES	Clc1cc(n2ncc(C#N)c2NC(=O)NC(=O)c2c(F)cccc2F)ccc1C
Title of publication	Crystal structure of N-2,6-difluorobenzoyl-N′-[1-(3-chloro-4-methyl-phenyl)-4-cyano-1H-pyrazol-5-carbamoyl]urea, C19H12ClF2N5O2
Authors of publication	Li, Nan; Li, Zheng; Wang, Tian Ci; Miao, Jun; Wu, Haixia; Gao, Jin Long; Shan, Ju Chuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	193 - 195
a	14.405 ± 0.009 Å
b	7.579 ± 0.005 Å
c	17.61 ± 0.009 Å
α	90°
β	95.856 ± 0.013°
γ	90°
Cell volume	1913 ± 2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284499 (current)	2023-06-20	cif/ Adding structures of 8107392 via cif-deposit CGI script.	8107392.cif