Crystallography Open Database

Information card for entry 1557704

Preview

Structure parameters

Formula	C40 H44 O13
Calculated formula	C40 H44 O13
SMILES	O(C(=O)c1ccccc1)[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)C(=O)C(/C=C/[C@@H](C(=O)[C@]2(OC(=O)C)[C@@H]1[C@@H](OC(=O)C)[C@](O)(C2)C)C)(C)C
Title of publication	Jatrophane Diterpenoids from <i>Euphorbia esula</i> as Inhibitors of RANKL-Induced Osteoclastogenesis.
Authors of publication	Yuan, Shengheng; Hua, Pei; Zhao, Chao; Zhou, Huihao; Xu, Jiake; Xu, Jun; Gu, Qiong
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	4
Pages of publication	1005 - 1017
a	11.5632 ± 0.0001 Å
b	16.5034 ± 0.0001 Å
c	18.9525 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3616.75 ± 0.04 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	0.0307
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557704.cif
251469	2020-05-04	cif/ Updating files of 1557703, 1557704, 1557705 Original log message: Adding full bibliography for 1557703--1557705.cif.	1557704.cif
249935	2020-04-02	cif/ Adding structures of 1557704 via cif-deposit CGI script.	1557704.cif