Crystallography Open Database

Information card for entry 1513354

Preview

Coordinates	1513354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl N8 O6
Calculated formula	C21 H21 Cl N8 O6
SMILES	Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@H]1N(Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@@H]2CCC1.Clc1ncc(cc1)CN1CCN2C1=C(N(=O)=O)[C@@H]1N(Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@H]2CCC1
Title of publication	Design, Synthesis, Crystal Structures, and Insecticidal Activities of Eight-Membered Azabridge Neonicotinoid Analogues.
Authors of publication	Xu, Renbo; Xia, Rui; Luo, Ming; Xu, Xiaoyong; Cheng, Jiagao; Shao, Xusheng; Li, Zhong
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2014
Journal volume	62
Journal issue	2
Pages of publication	381
a	12.1371 ± 0.0011 Å
b	16.7863 ± 0.0014 Å
c	10.8176 ± 0.0009 Å
α	90°
β	96.76 ± 0.002°
γ	90°
Cell volume	2188.6 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1513354.cif
104229	2014-03-10	cif/ Adding structures of 1513354 via cif-deposit CGI script.	1513354.cif