Crystallography Open Database

Information card for entry 4109837

Preview

Coordinates	4109837.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,7,11-Trimethyl-6-oxa-tetracyclo[6.3.2.04,13.02,11] tridecan-3-one
Formula	C15 H22 O2
Calculated formula	C15 H22 O2
SMILES	O=C1[C@H]2[C@H]3C[C@H]4[C@@H]1COC([C@H]4CC[C@@]23C)(C)C.O=C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1COC([C@@H]4CC[C@]23C)(C)C
Title of publication	Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E
Authors of publication	Joachim Nikolai; Øystein Loe; Paulina M. Dominiak; Oksana O. Gerlitz; Jochen Autschbach; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10763 - 10772
a	8.5877 ± 0.0003 Å
b	14.5481 ± 0.0005 Å
c	10.6914 ± 0.0003 Å
α	90°
β	111.76 ± 0.001°
γ	90°
Cell volume	1240.55 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0393
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109837.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109837.cif
58615	2012-05-29	cif/ Adding structures of 4109837 via cif-deposit CGI script.	4109837.cif