Crystallography Open Database

Information card for entry 4118196

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Structure parameters

Formula	C21 H23 N O3
Calculated formula	C21 H23 N O3
SMILES	COc1ccc(cc1)N1C[C@@H](C)[C@@]2(C1=O)C[C@@H]2c1ccc(cc1)OC.COc1ccc(cc1)N1C[C@H](C)[C@]2(C1=O)C[C@H]2c1ccc(cc1)OC
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	12.291 ± 0.007 Å
b	14.645 ± 0.008 Å
c	9.589 ± 0.006 Å
α	90°
β	97.98 ± 0.02°
γ	90°
Cell volume	1709.3 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.253
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	4118196.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.	4118196.cif
75717	2013-03-12	cif/ Adding structures of 4118196 via cif-deposit CGI script.	4118196.cif