Crystallography Open Database

Information card for entry 4118195

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Structure parameters

Formula	C15 H18 O2
Calculated formula	C15 H18 O2
SMILES	O=C1OCC[C@@H]([C@]21[C@H](c1ccccc1)C2)CC.O=C1OCC[C@H]([C@@]21[C@@H](c1ccccc1)C2)CC
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	9.387 ± 0.006 Å
b	14.868 ± 0.009 Å
c	10.007 ± 0.006 Å
α	90°
β	117.318 ± 0.009°
γ	90°
Cell volume	1240.9 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4118195.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.	4118195.cif
75716	2013-03-12	cif/ Adding structures of 4118195 via cif-deposit CGI script.	4118195.cif