Crystallography Open Database

Information card for entry 4032648

Preview

Coordinates	4032648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O3
Calculated formula	C13 H16 O3
SMILES	O=C1[C@@H]2OC(=O)[C@@H]3[C@H]([C@@H]4[C@H]1[C@@H]4[C@]23C)C(C)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	7.3877 ± 0.0001 Å
b	7.8178 ± 0.0001 Å
c	19.8494 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1146.41 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for all reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4032648.cif
198861	2017-07-21	cif/ Adding structures of 4032648, 4032649, 4032650, 4032651, 4032652, 4032653, 4032654, 4032655, 4032656 via cif-deposit CGI script.	4032648.cif