Crystallography Open Database

Information card for entry 4027291

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Structure parameters

Formula	C14 H7 Cl5 O2
Calculated formula	C14 H7 Cl5 O2
SMILES	Cl[C@@]12C(=C(Cl)[C@@](Cl)(C(=O)C1=O)C[C@@H]2c1ccc(Cl)cc1)Cl.Cl[C@]12C(=C(Cl)[C@](Cl)(C(=O)C1=O)C[C@H]2c1ccc(Cl)cc1)Cl
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	8.10471 ± 0.00007 Å
b	10.58276 ± 0.00009 Å
c	11.01017 ± 0.0001 Å
α	70.911 ± 0.0003°
β	87.9066 ± 0.0004°
γ	82.4967 ± 0.0004°
Cell volume	884.756 ± 0.014 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0277
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027291.cif
178451	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.	4027291.cif
81367	2013-04-15	cif/ Adding structures of 4027291 via cif-deposit CGI script.	4027291.cif