Crystallography Open Database

Information card for entry 4027294

Preview

Coordinates	4027294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Cl5 O3
Calculated formula	C14 H9 Cl5 O3
SMILES	Clc1ccc([C@H]2[C@]3(Cl)C(=O)C(O)(O)[C@@](Cl)(C(=C3Cl)Cl)C2)cc1.Clc1ccc([C@@H]2[C@@]3(Cl)C(=O)C(O)(O)[C@](Cl)(C(=C3Cl)Cl)C2)cc1
Title of publication	Substituent-Induced Switch of the Role of Charge-Transfer Complexes in the Diels-Alder Reactions of o-Chloranil and Styrenes
Authors of publication	Sergiy V. Rosokha; Vasiliy Korotchenko; Charlotte L. Stern; Vladimir Zaitsev; Jeremy T. Ritzert
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5971 - 5981
a	11.804 ± 0.016 Å
b	37.23 ± 0.03 Å
c	7.129 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3133 ± 6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027294.cif
81370	2013-04-15	cif/ Adding structures of 4027294 via cif-deposit CGI script.	4027294.cif