Crystallography Open Database

Information card for entry 1562748

Preview

Coordinates	1562748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	O[C@@]12C[C@H](C(=C)C(=O)O)C[C@H](O)[C@@]1(C)CCCC2=C
Title of publication	Anti-inflammatory Eudesmane Sesquiterpenoids from <i>Artemisia hedinii</i>.
Authors of publication	Wang, Xing; Peng, Xia; Tang, Chunping; Zhou, Shuaizhen; Ke, Chang-Qiang; Liu, Yueling; Yao, Sheng; Ai, Jing; Ye, Yang
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	5
Pages of publication	1626 - 1637
a	6.3429 ± 0.0003 Å
b	12.3949 ± 0.0007 Å
c	8.7256 ± 0.0005 Å
α	90°
β	99.915 ± 0.002°
γ	90°
Cell volume	675.76 ± 0.06 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0352
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
265757 (current)	2021-06-04	cif/ Updating files of 1562743, 1562744, 1562745, 1562746, 1562747, 1562748, 1562749, 1562750, 1562751 Original log message: Adding full bibliography for 1562743--1562751.cif.	1562748.cif
265387	2021-05-21	cif/ Adding structures of 1562748 via cif-deposit CGI script.	1562748.cif