Crystallography Open Database

Information card for entry 1554255

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Structure parameters

Chemical name	15-13
Formula	C28 H38 O9
Calculated formula	C28 H38 O9
SMILES	O1C(=C(C(=O)[C@]1(/C=C/C=C/CC)C)C(=O)OC)[C@@H]1[C@H]([C@@H]2C(=O)[C@]1(C(=C(OC)C2=O)[C@@H]([C@H](O)C)C)C)C.O
Title of publication	Asperones A–E, five dimeric polyketides with new carbon skeletons from the fungus Aspergillus sp. AWG 1–15
Authors of publication	Yin, Guo-Ping; Wu, Ya-Rong; Han, Chao; Wang, Xiao-Bing; Gao, Hong-Liang; Yin, Yong; Kong, Ling-Yi; Yang, Ming-Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	16
Pages of publication	2432
a	8.3949 ± 0.0009 Å
b	15.0525 ± 0.0016 Å
c	22.267 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2813.8 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0338
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1554255.cif
237068	2019-11-24	cif/ Adding structures of 1554254, 1554255 via cif-deposit CGI script.	1554255.cif