Crystallography Open Database

Information card for entry 1552576

Preview

Coordinates	1552576.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Euphoscopoid E
Chemical name	Euphoscopoid E
Formula	C31 H40 O7
Calculated formula	C31 H40 O7
SMILES	O(C(=O)C)[C@]12[C@H](OC(=O)C)[C@@H](/C=C/C(C(=O)CC/C(=C/[C@H]2[C@@H](OC(=O)c2ccccc2)[C@@H](C1)C)C)(C)C)C
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	9.1038 ± 0.0001 Å
b	11.6255 ± 0.0001 Å
c	13.5058 ± 0.0001 Å
α	90°
β	89.859 ± 0.001°
γ	90°
Cell volume	1429.4 ± 0.02 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 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	0.0323
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
222097 (current)	2019-11-04	cif/ Adding structures of 1552576 via cif-deposit CGI script.	1552576.cif