Crystallography Open Database

Information card for entry 1552577

Preview

Coordinates	1552577.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	euphornin H
Chemical name	euphornin H
Formula	C33 H42 O9
Calculated formula	C33 H42 O9
SMILES	O([C@H]1[C@H](C[C@@]2(OC(=O)C)[C@H]1/C=C(/[C@H](OC(=O)C)CC(=O)C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)C)C)C(=O)c1ccccc1
Title of publication	Macrocyclic Diterpenoids from <i>Euphorbia helioscopia</i> and Their Potential Anti-inflammatory Activity.
Authors of publication	Su, Jun-Cheng; Cheng, Wen; Song, Jian-Guo; Zhong, Yuan-Lin; Huang, Xiao-Jun; Jiang, Ren-Wang; Li, Yao-Lan; Li, Man-Mei; Ye, Wen-Cai; Wang, Ying
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2818 - 2827
a	10.083 ± 0.0001 Å
b	12.1398 ± 0.0001 Å
c	25.8853 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3168.51 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0293
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
222098 (current)	2019-11-04	cif/ Adding structures of 1552577 via cif-deposit CGI script.	1552577.cif