Crystallography Open Database

Information card for entry 1557855

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Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O=C(O)C1=C[C@@H]2C[C@](C(=O)O)(C)C[C@@]32[C@H]1CC[C@H]3C
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	6.6612 ± 0.0004 Å
b	11.0697 ± 0.0006 Å
c	9.6314 ± 0.0005 Å
α	90°
β	103.76 ± 0.001°
γ	90°
Cell volume	689.81 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
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.	1557855.cif
251049	2020-04-22	cif/ Adding structures of 1557855 via cif-deposit CGI script.	1557855.cif