Crystallography Open Database

Information card for entry 1547497

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Structure parameters

Formula	C15 H20 O5
Calculated formula	C15 H20 O5
SMILES	O1C(=O)C(=C2C[C@@H]3[C@@]([C@H](C[C@H]([C@]3(C=C12)C)O)O)(O)C)C
Title of publication	Anti-inflammatory Activity of Eudesmane-Type Sesquiterpenoids from Salvia plebeia.
Authors of publication	Jang, Hyun-Jae; Lee, Soyoung; Lee, Seung-Jae; Lim, Hyung-Jin; Jung, Kyungsook; Kim, Young Ho; Lee, Seung Woong; Rho, Mun-Chual
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	10
Pages of publication	2666 - 2676
a	6.9835 ± 0.0018 Å
b	13.171 ± 0.003 Å
c	14.818 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1363 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547497.cif
202669	2017-11-07	cif/ Updating files of 1547497, 1547498 Original log message: Adding full bibliography for 1547497--1547498.cif.	1547497.cif
201554	2017-10-01	cif/ Adding structures of 1547497 via cif-deposit CGI script.	1547497.cif