Crystallography Open Database

Information card for entry 1545662

Preview

Coordinates	1545662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 O10
Calculated formula	C32 H34 O10
SMILES	O1[C@@]2(C(=CC[C@H](OC)[C@H]2O)C(=O)c2c1cc(c(c2O)c1c(O)c2C(=O)C3=CC[C@H](OC)[C@@H](O)[C@@]3(Oc2cc1C)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	7.1873 ± 0.0004 Å
b	16.9756 ± 0.001 Å
c	26.5949 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3244.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	1545662.cif
194629	2017-03-31	cif/ Adding structures of 1545662 via cif-deposit CGI script.	1545662.cif