Crystallography Open Database

Information card for entry 7152948

Preview

Coordinates	7152948.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-bromo-N-(2-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-4 -chloro-6-methylphenyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole -5-carboxamide
Formula	C24 H14 Br2 Cl2 N6 O2
Calculated formula	C24 H14 Br2 Cl2 N6 O2
SMILES	Brc1nn(c2c(Cl)cccn2)c(c1)C(=O)Nc1c(cc(Cl)cc1C)c1onc(n1)c1ccc(Br)cc1
Title of publication	Synthesis, insecticidal activity, and structure-activity relationship (SAR) of anthranilic diamides analogs containing oxadiazole rings.
Authors of publication	Li, Yuhao; Zhu, Hongjun; Chen, Kai; Liu, Rui; Khallaf, Abdalla; Zhang, Xiangning; Ni, Jueping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	24
Pages of publication	3979 - 3988
a	9.229 ± 0.0018 Å
b	11.142 ± 0.002 Å
c	12.526 ± 0.003 Å
α	76.53 ± 0.03°
β	80.97 ± 0.03°
γ	86.17 ± 0.03°
Cell volume	1236.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1713
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
180315 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/29.	7152948.cif
87003	2013-07-12	cif/ Adding structures of 7152948 via cif-deposit CGI script.	7152948.cif