Crystallography Open Database

Information card for entry 1557800

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Structure parameters

Formula	C39 H38 O19
Calculated formula	C39 H38 O19
SMILES	c1(c(ccc2c1C(=O)C1=C([C@@H]3[C@@]([C@@H]([C@]1(C)O2)OC(=O)CCC(=O)O)(C)O3)O)c1c(c2C(=O)C3=C([C@@H]4[C@@]([C@@H]([C@]3(C)Oc2cc1)OC(=O)CCC(=O)O)(C)O4)O)O)O.CO
Title of publication	Bioactive Polyhydroxanthones from Penicillium purpurogenum
Authors of publication	Xue, Jinghua; Li, Hanxiang; Wu, Ping; Xu, Liangxiong; Yuan, Yunfei; Wei, Xiaoyi
Journal of publication	Journal of Natural Products
Year of publication	2020
a	10.25093 ± 0.00013 Å
b	14.51735 ± 0.00019 Å
c	12.5428 ± 0.00019 Å
α	90°
β	102.897 ± 0.0014°
γ	90°
Cell volume	1819.49 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557800.cif
250807	2020-04-16	cif/ Adding structures of 1557800 via cif-deposit CGI script.	1557800.cif