Crystallography Open Database

Information card for entry 1508819

Preview

Coordinates	1508819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 Cl N4 O4
Calculated formula	C15 H19 Cl N4 O4
SMILES	Clc1ncc(CN2C3=C(N(=O)=O)[C@@H](OC)[C@](OC)(N3CC2)C)cc1.Clc1ncc(CN2C3=C(N(=O)=O)[C@H](OC)[C@@](OC)(N3CC2)C)cc1
Title of publication	Pyrrole- and dihydropyrrole-fused neonicotinoids: design, synthesis, and insecticidal evaluation.
Authors of publication	Ye, Zhenjun; Shi, Lina; Shao, Xusheng; Xu, Xiaoyong; Xu, Zhiping; Li, Zhong
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2013
Journal volume	61
Journal issue	2
Pages of publication	312 - 319
a	11.6146 ± 0.0008 Å
b	7.7855 ± 0.0005 Å
c	35.607 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3219.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508819.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508819.cif
73975	2013-02-21	cif/ Adding structures of 1508819 via cif-deposit CGI script.	1508819.cif