Crystallography Open Database

Information card for entry 4118197

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Structure parameters

Formula	C15 H17 Cl O
Calculated formula	C15 H17 Cl O
SMILES	Clc1ccc([C@@H]2[C@@]3(C(=O)CCC[C@H]3C)C2)cc1
Title of publication	Rh-Catalyzed Intermolecular Reactions of Cyclic α-Diazocarbonyl Compounds with Selectivity over Tertiary C-H Bond Migration
Authors of publication	Andrew DeAngelis; Olga Dmitrenko; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11035 - 11043
a	6.231 ± 0.002 Å
b	7.756 ± 0.003 Å
c	26.639 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1287.4 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4118197.cif
178952	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 4/11/81.	4118197.cif
75718	2013-03-12	cif/ Adding structures of 4118197 via cif-deposit CGI script.	4118197.cif