Crystallography Open Database

Information card for entry 1557856

Preview

Coordinates	1557856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O6
Calculated formula	C16 H24 O6
SMILES	O1[C@]23C4=C([C@@H](O)C[C@H]([C@@]2(O)CC([C@H]13)(C)C)C)C(=O)OC4.CO
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	7.2833 ± 0.0004 Å
b	11.5034 ± 0.0006 Å
c	9.4902 ± 0.0005 Å
α	90°
β	101.578 ± 0.001°
γ	90°
Cell volume	778.94 ± 0.07 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 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	0.0245
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
251050 (current)	2020-04-22	cif/ Adding structures of 1557856 via cif-deposit CGI script.	1557856.cif