Crystallography Open Database

Information card for entry 1552579

Preview

Coordinates	1552579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	euphorbiapene D
Chemical name	euphorbiapene D
Formula	C42 H52 O8
Calculated formula	C42 H52 O8
SMILES	O([C@H]1[C@@H](C[C@@]2(OC(=O)C)[C@H]1/C=C(/[C@H](OC(=O)c1ccccc1)CC(=O)C(/C=C/[C@H](C2=O)C)(C)C)C)C)C(=O)c1ccccc1.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	10.0038 ± 0.0002 Å
b	16.8028 ± 0.0003 Å
c	11.5827 ± 0.0002 Å
α	90°
β	101.17 ± 0.002°
γ	90°
Cell volume	1910.08 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0685
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
222100 (current)	2019-11-04	cif/ Adding structures of 1552579 via cif-deposit CGI script.	1552579.cif