Crystallography Open Database

Information card for entry 4105640

Preview

Coordinates	4105640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O7
Calculated formula	C15 H12 O7
SMILES	O=C1O[C@H]([C@]2(Oc3cccc(O)c3C(=O)C2)C(=O)OC)C=C1.O=C1O[C@@H]([C@@]2(Oc3cccc(O)c3C(=O)C2)C(=O)OC)C=C1
Title of publication	Vinylogous Addition of Siloxyfurans to Benzopyryliums: A Concise Approach to the Tetrahydroxanthone Natural Products
Authors of publication	Tian Qin; Richard P. Johnson; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1714 - 1717
a	7.8769 ± 0.0003 Å
b	8.1717 ± 0.0003 Å
c	11.1984 ± 0.0005 Å
α	70.325 ± 0.001°
β	84.844 ± 0.001°
γ	78.875 ± 0.001°
Cell volume	665.74 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0313
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105640.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105640.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4105640.cif
52400	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105640 via cif-deposit CGI script.	4105640.cif