Crystallography Open Database

Information card for entry 1557854

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Structure parameters

Formula	C15 H18 O3
Calculated formula	C15 H18 O3
SMILES	O[C@@H]1[C@H]2[C@H](c3c([C@@H](C1)C)cc(C)cc3)COC2=O
Title of publication	Sesquiterpenoids from Cultures of the Basidiomycetes <i>Irpex lacteus</i>.
Authors of publication	Wang, Meng; Du, Jiao-Xian; Hui-Xiang, Yang; Dai, Quan; Liu, Ya-Pei; He, Juan; Wang, Yi; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai
Journal of publication	Journal of natural products
Year of publication	2020
a	17.226 ± 0.0019 Å
b	5.4934 ± 0.0005 Å
c	14.4457 ± 0.0017 Å
α	90°
β	111.841 ± 0.008°
γ	90°
Cell volume	1268.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	1557854.cif
251048	2020-04-22	cif/ Adding structures of 1557854 via cif-deposit CGI script.	1557854.cif