Crystallography Open Database

Information card for entry 1559131

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Structure parameters

Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O=C(O)C1=C[C@@H]2[C@H](CC[C@@H]([C@H]2CC1)C)C(=C)CO
Title of publication	Bioactivity-Guided Discovery of Human Carboxylesterase Inhibitors from the Roots of Paeonia lactiflora
Authors of publication	Zhang, Jing-Fang; Zhong, Wan-Chao; Li, Yan-Cheng; Song, Yun-Qing; Xia, Gui-Yang; Tian, Gui-Hua; Ge, Guang-Bo; Lin, Sheng
Journal of publication	Journal of Natural Products
Year of publication	2020
a	8.6358 ± 0.0013 Å
b	9.3834 ± 0.0015 Å
c	9.8633 ± 0.0015 Å
α	74.596 ± 0.006°
β	86.938 ± 0.009°
γ	68.597 ± 0.009°
Cell volume	716.6 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.02 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	1559131.cif
256584	2020-09-22	cif/ Adding structures of 1559131 via cif-deposit CGI script.	1559131.cif