Crystallography Open Database

Information card for entry 1558163

Preview

Coordinates	1558163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O8
Calculated formula	C20 H20 O8
SMILES	c1(c(cc(c2c1C(=O)c1cc(cc(c1C2=O)OC)OC)O)O)C(=O)CCC.O
Title of publication	Comatulins A-E, Taurine-Conjugated Anthraquinones from the Australian Crinoid <i>Comatula rotalaria</i>.
Authors of publication	Lum, Kah Yean; Taki, Aya C.; Gasser, Robin B.; Tietjen, Ian; Ekins, Merrick G.; White, Jonathan M.; Addison, Russell S.; Hayes, Sasha; St John, James; Davis, Rohan A.
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	6
Pages of publication	1971 - 1979
a	9.271 ± 0.0002 Å
b	9.6883 ± 0.0003 Å
c	19.4904 ± 0.0004 Å
α	90°
β	92.098 ± 0.002°
γ	90°
Cell volume	1749.46 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2628
Weighted residual factors for all reflections included in the refinement	0.2739
Goodness-of-fit parameter for all reflections included in the refinement	1.262
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253728 (current)	2020-07-04	cif/ Updating files of 1558163 Original log message: Adding full bibliography for 1558163.cif.	1558163.cif
252514	2020-06-02	cif/ Adding structures of 1558163 via cif-deposit CGI script.	1558163.cif