Crystallography Open Database

Information card for entry 1559691

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Structure parameters

Formula	C39 H50 O12
Calculated formula	C39 H50 O12
SMILES	O(C(=O)c1ccccc1)[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H](OC(=O)C)C[C@H]3OC(=O)C)([C@H]([C@@]1(C1=C([C@H](c2ccoc2)C[C@H]1OC)C)C)CC(=O)OC)C)C.O
Title of publication	Bioactive Limonoids and Triterpenoids from the Fruits of <i>Melia azedarach</i>.
Authors of publication	Song, Min; Zhang, Jian; Chan, Ging; Hou, Ying; Chen, Xiu-Ping; Zhang, Xiao-Qi; Ye, Wen-Cai; Zhang, Qing-Wen
Journal of publication	Journal of natural products
Year of publication	2020
a	13.757 ± 0.0001 Å
b	15.5959 ± 0.0001 Å
c	16.8013 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3604.77 ± 0.06 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	0.0347
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1559691.cif
259418	2020-12-02	cif/ Adding structures of 1559691 via cif-deposit CGI script.	1559691.cif