Crystallography Open Database

Information card for entry 4113014

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Structure parameters

Formula	C20 H24 Cl2
Calculated formula	C20 H24 Cl2
SMILES	[C@]12(CC[C@@H](C[C@@H]1c1ccc([C@H]3[C@@]4(CC[C@H](C3)C4)Cl)cc1)C2)Cl
Title of publication	Frustrated β-Chloride Elimination. Selective Arene Alkylation by α-Chloronorbornene Catalyzed by Electrophilic Metallocenium Ion Pairs
Authors of publication	Aswini K. Dash; Tryg R. Jensen; Charlotte L. Stern; Tobin J. Marks
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12528 - 12540
a	11.931 ± 0.003 Å
b	11.152 ± 0.002 Å
c	12.3422 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1642.2 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113014.cif
178901	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113014.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113014.cif
65434	2012-09-05	cif/ Adding structures of 4113014 via cif-deposit CGI script.	4113014.cif