Crystallography Open Database

Information card for entry 1552581

Preview

Coordinates	1552581.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	epieuphoscopin B
Chemical name	epieuphoscopin B
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	8.3164 ± 0.0002 Å
b	9.9841 ± 0.0002 Å
c	38.0533 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3159.63 ± 0.12 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 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	0.0605
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
222102 (current)	2019-11-04	cif/ Adding structures of 1552581 via cif-deposit CGI script.	1552581.cif