Crystallography Open Database

Information card for entry 1558916

Preview

Coordinates	1558916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 O6
Calculated formula	C17 H22 O6
SMILES	O(C(=O)C)[C@H]1/C=C(/C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H](OO)C(=C)C1)C
Title of publication	Artemyrianolides A‒S, Cytotoxic Sesquiterpenoids from Artemisia myriantha
Authors of publication	Tang, Shuang; Zhang, Xin-Tian; Ma, Yun-Bao; Huang, Xiao-Yan; Geng, Chang-An; Li, Tian-Ze; Zhang, Xue-Mei; Shen, Cheng; Su, Li-Hua; Gao, Zhen; Chen, Ji-Jun
Journal of publication	Journal of Natural Products
Year of publication	2020
a	7.3771 ± 0.0002 Å
b	12.8589 ± 0.0003 Å
c	8.6273 ± 0.0002 Å
α	90°
β	91.272 ± 0.001°
γ	90°
Cell volume	818.2 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0256
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
255667 (current)	2020-08-27	cif/ Adding structures of 1558916 via cif-deposit CGI script.	1558916.cif