Crystallography Open Database

Information card for entry 4027289

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Structure parameters

Formula	C15 H10 Cl4 O3
Calculated formula	C15 H10 Cl4 O3
SMILES	ClC1=C(Cl)C(=C(Cl)C(=O)C1=O)Cl.O(c1ccc(cc1)C=C)C
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	15.0317 ± 0.0015 Å
b	14.8962 ± 0.0015 Å
c	6.9832 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1563.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027289.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.	4027289.cif
81365	2013-04-15	cif/ Adding structures of 4027289 via cif-deposit CGI script.	4027289.cif