Crystallography Open Database

Information card for entry 1559356

Preview

Coordinates	1559356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O8
Calculated formula	C12 H18 O8
SMILES	O1[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H](C1)C(=C)C(=O)OC)CO
Title of publication	Hydroxylated Ethacrylic and Tiglic Acid Derivatives from the Stems and Branches of <i>Enkianthus chinensis</i> and Their Potential Anti-inflammatory Activities.
Authors of publication	Wang, Hai-Qiang; Ma, Shuang-Gang; Lin, Ming-Bao; Hou, Qi; Ma, Min; Yu, Shi-Shan
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	10
Pages of publication	2867 - 2876
a	5.6906 ± 0.0002 Å
b	7.5658 ± 0.0003 Å
c	30.679 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1320.85 ± 0.15 Å³
Cell temperature	108.2 ± 0.1 K
Ambient diffraction temperature	108.2 ± 0.1 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	0.0354
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
258713 (current)	2020-11-04	cif/ Updating files of 1559356, 1559357 Original log message: Adding full bibliography for 1559356--1559357.cif.	1559356.cif
258399	2020-10-15	cif/ Adding structures of 1559356 via cif-deposit CGI script.	1559356.cif