Crystallography Open Database

Information card for entry 4105642

Preview

Coordinates	4105642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O7
Calculated formula	C16 H16 O7
SMILES	O1[C@H]([C@@]2(Oc3c(c(O)ccc3)C(=O)C2)C(=O)OC)[C@@H](CC1=O)C.O1[C@@H]([C@]2(Oc3c(c(O)ccc3)C(=O)C2)C(=O)OC)[C@H](CC1=O)C
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	8.8482 ± 0.0003 Å
b	7.7305 ± 0.0002 Å
c	21.7938 ± 0.0006 Å
α	90°
β	98.759 ± 0.001°
γ	90°
Cell volume	1473.33 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0359
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4105642.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105642.cif
52402	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105642 via cif-deposit CGI script.	4105642.cif