Crystallography Open Database

Information card for entry 1548834

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Structure parameters

Formula	C18 H34 O7
Calculated formula	C18 H34 O7
SMILES	O[C@H]1[C@H](O)C(=C(/C=C/[C@@H](O)CCCCCCCC)[C@@H](O)[C@@H]1O)CO.O
Title of publication	Polyoxygenated Cyclohexenoids with Promising α-Glycosidase Inhibitory Activity Produced by Phomopsis sp. YE3250, an Endophytic Fungus Derived from Paeonia delavayi.
Authors of publication	Huang, Rong; Jiang, Bo-Guang; Li, Xiao-Nian; Wang, Ya-Ting; Liu, Si-Si; Zheng, Kai-Xuan; He, Jian; Wu, Shao-Hua
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2018
a	4.668 Å
b	9.785 ± 0.0001 Å
c	41.7773 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1908.24 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.028
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548834.cif
205919	2018-01-31	cif/ Adding structures of 1548834 via cif-deposit CGI script.	1548834.cif