Crystallography Open Database

Information card for entry 7218419

Preview

Coordinates	7218419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N3 O2 S
Calculated formula	C17 H14 Cl N3 O2 S
SMILES	Clc1cc(c2oc(nn2)c2sccc2)c(NC(=O)C(=C)C)c(c1)C
Title of publication	Synthesis, Insecticidal Activity, Structure‒Activity Relationship (SAR) and Density Functional Theory (DFT) of Novel Anthranilic Diamides Analogs Containing 1,3,4-Oxadiazole Rings
Authors of publication	Liu, Qi; Chen, Kai; Wang, Qiang; Ni, Jueping; Li, Yufeng; Zhu, Hongjun; Ding, Yuan
Journal of publication	RSC Adv.
Year of publication	2014
a	9.774 ± 0.002 Å
b	9.83 ± 0.002 Å
c	9.908 ± 0.002 Å
α	91.7 ± 0.03°
β	110.52 ± 0.03°
γ	106.41 ± 0.03°
Cell volume	846.4 ± 0.4 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	0.1088
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218419.cif
125206	2014-10-10	cif/ Adding structures of 7218419 via cif-deposit CGI script.	7218419.cif