Crystallography Open Database

Information card for entry 4032650

Preview

Coordinates	4032650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O2
Calculated formula	C10 H12 O2
SMILES	O1[C@@H]2[C@@]3([C@@H]([C@H](C=C[C@H]23)C)C1=O)C
Title of publication	Studies on the Photochemical Rearrangements of Enantiomerically Pure, Polysubstituted, and Variously Annulated Bicyclo[2.2.2]octenones.
Authors of publication	Yan, Qiao; Bolte, Benoit; Bai, Yuhua; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	15
Pages of publication	8008 - 8022
a	14.7787 ± 0.0004 Å
b	14.7787 ± 0.0004 Å
c	7.6213 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	1441.56 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.111
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.0274
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
200700 (current)	2017-09-12	cif/ Updating files of 4032648, 4032649, 4032650, 4032651, 4032652, 4032653, 4032654, 4032655, 4032656, 4032657, 4032658, 4032659, 4032660, 4032661, 4032662, 4032663, 4032664, 4032665 Original log message: Adding full bibliography for 4032648--4032665.cif.	4032650.cif
198861	2017-07-21	cif/ Adding structures of 4032648, 4032649, 4032650, 4032651, 4032652, 4032653, 4032654, 4032655, 4032656 via cif-deposit CGI script.	4032650.cif