Crystallography Open Database

Information card for entry 1569929

Preview

Coordinates	1569929.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3S,4S,5R,7R)-eremophila-3,4-epoxy-1(10),11-dien-2-one
Formula	C15 H20 O2
Calculated formula	C15 H20 O2
SMILES	O1[C@]2([C@]3(C(=CC(=O)[C@@H]12)CC[C@H](C3)C(=C)C)C)C
Title of publication	Eremophilane and cadinane sesquiterpenoids from the fruits of <i>Alpinia oxyphylla</i> and their anti-inflammatory activities.
Authors of publication	Dong, Jie; Zhou, Mi; Pan, Da-Bo; Qin, Qian-Yu; Li, Ting; Yao, Xin-Sheng; Li, Hai-Bo; Yu, Yang
Journal of publication	Food & function
Year of publication	2023
Journal volume	14
Journal issue	21
Pages of publication	9755 - 9766
a	9.12559 ± 0.00016 Å
b	9.43073 ± 0.00017 Å
c	14.8426 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1277.37 ± 0.04 Å³
Cell temperature	170 ± 0.2 K
Ambient diffraction temperature	170 ± 0.2 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	0.0345
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287351 (current)	2023-11-06	cif/ Updating files of 1569929, 1569930 Original log message: Adding full bibliography for 1569929--1569930.cif.	1569929.cif
286478	2023-09-23	cif/ Adding structures of 1569929, 1569930 via cif-deposit CGI script.	1569929.cif