Crystallography Open Database

Information card for entry 4105641

Preview

Coordinates	4105641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O7
Calculated formula	C16 H16 O7
SMILES	O1c2cccc(O)c2C(=O)C[C@@]1([C@@H]1OC(=O)C[C@@H]1C)C(=O)OC.O1c2cccc(O)c2C(=O)C[C@]1([C@H]1OC(=O)C[C@H]1C)C(=O)OC
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	13.2285 ± 0.0009 Å
b	7.9453 ± 0.0005 Å
c	14.2764 ± 0.0009 Å
α	90°
β	104.118 ± 0.003°
γ	90°
Cell volume	1455.19 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0542
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	4105641.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105641.cif
52401	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105641 via cif-deposit CGI script.	4105641.cif