Crystallography Open Database

Information card for entry 7226496

Preview

Coordinates	7226496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Cl4 O3
Calculated formula	C11 H8 Cl4 O3
SMILES	Clc1c(Cl)ccc(c1)[C@H](Cl)[C@H](Cl)[C@H](O)C(=O)OC.Clc1c(Cl)ccc(c1)[C@@H](Cl)[C@@H](Cl)[C@@H](O)C(=O)OC
Title of publication	A simple and highly diasteroselective approach for the vicinal dichlorination of functional olefins
Authors of publication	Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	88
Pages of publication	85182
a	6.5579 ± 0.0007 Å
b	7.6349 ± 0.0006 Å
c	15.6331 ± 0.0014 Å
α	84.549 ± 0.007°
β	86.322 ± 0.008°
γ	78.859 ± 0.008°
Cell volume	763.67 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3172
Residual factor for significantly intense reflections	0.3061
Weighted residual factors for significantly intense reflections	0.7294
Weighted residual factors for all reflections included in the refinement	0.7473
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186280 (current)	2016-09-08	cif/ Adding structures of 7226496, 7226497, 7226498 via cif-deposit CGI script.	7226496.cif