Crystallography Open Database

Information card for entry 1545663

Preview

Coordinates	1545663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O6
Calculated formula	C18 H24 O6
SMILES	O(c1cc(cc2O[C@@](CC(=O)c12)([C@H]1O[C@H](OC)C[C@H]1OC)C)C)C.O(c1cc(cc2O[C@](CC(=O)c12)([C@@H]1O[C@@H](OC)C[C@@H]1OC)C)C)C
Title of publication	Total Synthesis and Structural Determination of the Dimeric Tetrahydroxanthone Ascherxanthone A.
Authors of publication	Xiao, Zheming; Li, Yayue; Gao, Shuanhu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1834 - 1837
a	7.7914 ± 0.0009 Å
b	8.255 ± 0.0009 Å
c	16.9969 ± 0.0019 Å
α	92.455 ± 0.003°
β	97.868 ± 0.004°
γ	111.507 ± 0.003°
Cell volume	1002.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0537
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
196187 (current)	2017-05-05	cif/ Updating files of 1545661, 1545662, 1545663 Original log message: Adding full bibliography for 1545661--1545663.cif.	1545663.cif
194630	2017-03-31	cif/ Adding structures of 1545663 via cif-deposit CGI script.	1545663.cif