Crystallography Open Database

Information card for entry 1547115

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Structure parameters

Formula	C30 H36 O7
Calculated formula	C30 H36 O7
SMILES	O=C([C@@H]1[C@@H]2[C@](O)([C@@H]([C@@H](OC(=O)c3ccccc3)[C@]3(OC(=O)C(C)C)[C@H]2C3(C)C)C)[C@H]2[C@@H]1C(=O)C(=C2)C)C
Title of publication	Natural and Semisynthetic Tigliane Diterpenoids with New Carbon Skeletons from Euphorbia dracunculoides as a Wnt Signaling Pathway Inhibitor.
Authors of publication	Wang, Li; Yang, Jing; Kong, Ling-Mei; Deng, Jun; Xiong, Zijun; Huang, Jianping; Luo, Jianying; Yan, Yijun; Hu, Yikao; Li, Xiao-Nian; Li, Yan; Zhao, Yong; Huang, Sheng-Xiong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3911 - 3914
a	8.2009 ± 0.0004 Å
b	17.7433 ± 0.0007 Å
c	18.2546 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2656.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.165
Residual factor for significantly intense reflections	0.1305
Weighted residual factors for significantly intense reflections	0.3415
Weighted residual factors for all reflections included in the refinement	0.388
Goodness-of-fit parameter for all reflections included in the refinement	1.426
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547115.cif
200633	2017-09-12	cif/ Adding structures of 1547115 via cif-deposit CGI script.	1547115.cif