Crystallography Open Database

Information card for entry 4025184

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Structure parameters

Formula	C21 H16 Cl2 O3
Calculated formula	C21 H16 Cl2 O3
SMILES	Clc1ccc(C2([C@H]3C(=O)[C@@]4(O[C@@H]4C(=O)[C@@]23C)C)c2ccc(Cl)cc2)cc1.Clc1ccc(C2([C@@H]3C(=O)[C@]4(O[C@H]4C(=O)[C@]23C)C)c2ccc(Cl)cc2)cc1
Title of publication	Kinetic Evidence for Dihapto (η2) π-Aryl Participation in Acid-Catalyzed Ring Opening of Diarylhomobenzoquinone Epoxides
Authors of publication	Haruyasu Asahara; Kohta Saito; Naohiko Ikuma; Takumi Oshima
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	733 - 740
a	13.6787 ± 0.0003 Å
b	15.7928 ± 0.0003 Å
c	17.9803 ± 0.0004 Å
α	90°
β	107.204 ± 0.0011°
γ	90°
Cell volume	3710.4 ± 0.14 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4025184.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025184.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025184.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025184.cif
10957	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025184 via cif-deposit CGI script.	4025184.cif