Crystallography Open Database

Information card for entry 4121295

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Structure parameters

Common name	152-2
Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	O=C1C[C@H](C)C[C@H](C(O)(c2ccccc2)c2ccccc2)C1.O=C1C[C@@H](C)C[C@@H](C(O)(c2ccccc2)c2ccccc2)C1
Title of publication	Direct β-Functionalization of Cyclic Ketones with Aryl Ketones via the Merger of Photoredox and Organocatalysis
Authors of publication	Filip R. Petronijević; Manuel Nappi; David W. C. MacMillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18323 - 18326
a	9.318 ± 0.003 Å
b	16.115 ± 0.006 Å
c	10.684 ± 0.004 Å
α	90°
β	99.129 ± 0.005°
γ	90°
Cell volume	1584 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0367
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121295.cif
179014	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121295.cif
107491	2014-03-19	cif/ Adding structures of 4121295 via cif-deposit CGI script.	4121295.cif