Crystallography Open Database

Information card for entry 7157317

Preview

Coordinates	7157317.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cage rearranged ketone
Chemical name	(1R,5S,6aS,8R)-8-methoxy-2a-methyl-4-phenyloctahydro-1,4,5-(epiethane[1,1,2]triyl)cyclopenta[cd]pentalen-2(1H)-one
Formula	C80 H88 O8
Calculated formula	C80 H88 O8
Title of publication	A new skeletal rearrangement of 1,7-dimethyl Cookson's cage dione catalyzed by a Lewis acid.
Authors of publication	Kotha, Sambasivarao; Cheekatla, Subba Rao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	7
Pages of publication	1377 - 1383
a	12.1732 ± 0.0005 Å
b	12.4347 ± 0.0004 Å
c	21.2275 ± 0.0007 Å
α	106.423 ± 0.003°
β	90.464 ± 0.003°
γ	90.866 ± 0.003°
Cell volume	3081.5 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
249043 (current)	2020-03-05	cif/ Updating files of 7157317, 7157318 Original log message: Adding full bibliography for 7157317--7157318.cif.	7157317.cif
247111	2020-01-23	cif/ Adding structures of 7157317, 7157318 via cif-deposit CGI script.	7157317.cif