Crystallography Open Database

Information card for entry 1548833

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Structure parameters

Formula	C18 H31 Cl O5
Calculated formula	C18 H31 Cl O5
SMILES	Cl[C@H]1[C@H](O)C2=C([C@@H](O)[C@@H]1O)CO[C@@H]2/C=C/CCCCCCCC.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	4.6368 ± 0.0006 Å
b	7.8718 ± 0.0009 Å
c	25.885 ± 0.003 Å
α	90°
β	93.657 ± 0.002°
γ	90°
Cell volume	942.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1548833.cif
205918	2018-01-31	cif/ Adding structures of 1548833 via cif-deposit CGI script.	1548833.cif