Crystallography Open Database

Information card for entry 7113328

Preview

Coordinates	7113328.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	O=C1[C@](O)([C@@H]([C@H](C1(C)C)c1ccccc1)c1ccccc1)C.O=C1[C@@](O)([C@H]([C@@H](C1(C)C)c1ccccc1)c1ccccc1)C
Title of publication	?-Hydroxycyclopentanones via one-pot oxidation of the trimethylaluminum-mediated Nazarov reaction with triplet oxygen
Authors of publication	Yonghoon Kwon; Owen Scadeng; Robert McDonald; F. G. West
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5558
a	6.06 ± 0.0002 Å
b	17.8904 ± 0.0007 Å
c	15.1129 ± 0.0006 Å
α	90°
β	96.9109 ± 0.0016°
γ	90°
Cell volume	1626.57 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113328.cif
114050	2014-05-21	cif/ Adding structures of 7113328, 7113329, 7113330 via cif-deposit CGI script.	7113328.cif