Crystallography Open Database

Information card for entry 8105888

Preview

Coordinates	8105888.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-Amino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-trifluoromethanesulfinyl- 1H-pyrazole-3-carboxylic acid isobutyl ester
Formula	C16 H13 Cl2 F6 N3 O3 S
Calculated formula	C16 H13 Cl2 F6 N3 O3 S
SMILES	Clc1c(n2nc(c(S(=O)C(F)(F)F)c2N)C(=O)OCC(C)C)c(Cl)cc(C(F)(F)F)c1
Title of publication	The synthesis and crystal structure of isobutyl 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxylate, C16H13Cl2F6N3O3S
Authors of publication	Chen, Lianqing; Du, Yanting
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	907 - 909
a	5.865 ± 0.001 Å
b	30.196 ± 0.005 Å
c	11.777 ± 0.002 Å
α	90°
β	96.619 ± 0.002°
γ	90°
Cell volume	2071.8 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
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	0.0685
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
278507 (current)	2022-10-10	cif/ Adding structures of 8105888 via cif-deposit CGI script.	8105888.cif