Crystallography Open Database

Information card for entry 1557188

Preview

Coordinates	1557188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O3
Calculated formula	C16 H18 O3
SMILES	o1c2c(c(c3c(c2OC)C=C[C@H](O)[C@@H]3C)C)c(c1)C
Title of publication	Modified Eremophilanes from Parasenecio hastatus and Their Neuroprotective Activities
Authors of publication	Liu, Tingting; Wu, Haibo; Zhang, Jing; Deng, Wenjie; Yang, Luowenlei
Journal of publication	Journal of Natural Products
Year of publication	2020
a	8.7529 ± 0.0005 Å
b	5.1376 ± 0.0003 Å
c	14.4614 ± 0.0008 Å
α	90°
β	104.921 ± 0.006°
γ	90°
Cell volume	628.39 ± 0.06 Å³
Cell temperature	106.8 K
Ambient diffraction temperature	106.8 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	0.0326
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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