Crystallography Open Database

Information card for entry 7157318

Preview

Coordinates	7157318.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cage ketone
Chemical name	methyl 4,5a-dimethyl-5-oxooctahydro-1H-1,3-methanocyclobuta[cd]pentalene-6-carboxylate
Formula	C14 H18 O3
Calculated formula	C14 H18 O3
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	6.586 ± 0.0004 Å
b	17.7133 ± 0.001 Å
c	10.0216 ± 0.0008 Å
α	90°
β	92.235 ± 0.007°
γ	90°
Cell volume	1168.23 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0777
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7157318.cif
247111	2020-01-23	cif/ Adding structures of 7157317, 7157318 via cif-deposit CGI script.	7157318.cif