Crystallography Open Database

Information card for entry 1554254

Preview

Coordinates	1554254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O8
Calculated formula	C28 H36 O8
SMILES	[C@@H]1([C@@H]([C@@]2(C(=O)[C@H]1C(=O)C(=C2[C@@H]([C@@H](C)O)C)OC)C)C1=C(C(=O)[C@@](C)(/C=C/C=C/CC)O1)C(=O)OC)C
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	13.986 ± 0.0008 Å
b	14.019 ± 0.0008 Å
c	28.0285 ± 0.0013 Å
α	98.119 ± 0.003°
β	91.053 ± 0.003°
γ	90.157 ± 0.003°
Cell volume	5439.5 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.1592
Residual factor for significantly intense reflections	0.1102
Weighted residual factors for significantly intense reflections	0.2928
Weighted residual factors for all reflections included in the refinement	0.3537
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
237068 (current)	2019-11-24	cif/ Adding structures of 1554254, 1554255 via cif-deposit CGI script.	1554254.cif