Crystallography Open Database

Information card for entry 1562348

Preview

Coordinates	1562348.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NATPP0097
Formula	C33.5 H40 O11.5
Calculated formula	C33.5 H40 O11.5
SMILES	Oc1cc(c(c2c(cc(O)c3c2O[C@]2([C@H](O)[C@@H](OC)CC=C2C3=O)C)C)c2O[C@]3([C@H](O)[C@@H](OC)CC=C3C(=O)c12)C)C.OC.OC
Title of publication	Bioactive Dimeric Tetrahydroxanthones with 2,2'- and 4,4'-Axial Linkages from the Entomopathogenic Fungus <i>Aschersonia confluens</i>.
Authors of publication	Sadorn, Karoon; Saepua, Siriporn; Boonyuen, Nattawut; Choowong, Wilunda; Rachtawee, Pranee; Pittayakhajonwut, Pattama
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	4
Pages of publication	1149 - 1162
a	11.938 ± 0.003 Å
b	12.782 ± 0.003 Å
c	12.925 ± 0.003 Å
α	118.386 ± 0.007°
β	92.327 ± 0.009°
γ	114.237 ± 0.008°
Cell volume	1512.3 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1562348.cif
264808	2021-05-04	cif/ Adding structures of 1562348 via cif-deposit CGI script.	1562348.cif