Crystallography Open Database

Information card for entry 1552580

Preview

Coordinates	1552580.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	euphoscopin A
Chemical name	euphoscopin A
Formula	C31 H40 O8
Calculated formula	C31 H40 O8
SMILES	O([C@H]1[C@@H](C[C@@]2(OC(=O)C)[C@H]1/C=C(/[C@H](O)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	8.8304 ± 0.0001 Å
b	11.799 ± 0.0001 Å
c	13.7879 ± 0.0001 Å
α	90°
β	92.011 ± 0.001°
γ	90°
Cell volume	1435.68 ± 0.02 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	0.0331
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
222101 (current)	2019-11-04	cif/ Adding structures of 1552580 via cif-deposit CGI script.	1552580.cif