Crystallography Open Database

Information card for entry 4113691

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Structure parameters

Chemical name	1-tert-butyl-endo-2-(4-cyanophenyl)-5-phenylbicyclo[3.1.0]hexan-3-one
Formula	C22 H24 O
Calculated formula	C22 H24 O
SMILES	O=C1[C@@H](c2ccccc2)[C@@]2([C@](C1)(C2)c1ccccc1)C(C)(C)C.O=C1[C@H](c2ccccc2)[C@]2([C@@](C1)(C2)c1ccccc1)C(C)(C)C
Title of publication	An Experimental and Theoretical Study of the Type C Enone Rearrangement: Mechanistic and Exploratory Organic Photochemistry1
Authors of publication	Howard E. Zimmerman; Evgueni E. Nesterov
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5422 - 5430
a	10.2034 ± 0.0009 Å
b	6.8456 ± 0.0006 Å
c	25.029 ± 0.002 Å
α	90°
β	100.168 ± 0.002°
γ	90°
Cell volume	1720.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.088
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4113691.cif
178907	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 4/11/36.	4113691.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113691.cif
66961	2012-09-18	cif/ Adding structures of 4113691 via cif-deposit CGI script.	4113691.cif