Crystallography Open Database

Information card for entry 1559690

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Structure parameters

Formula	C37 H50 O11
Calculated formula	C37 H50 O11
SMILES	O(C(=O)C)[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@]1([C@H]([C@@]([C@H](OC(=O)C(=C\C)\C)[C@@H]3OC2)(C1=C(C)[C@H](c2cocc2)C[C@H]1OC)C)CC(=O)OC)C)C
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	9.1549 ± 0.0001 Å
b	17.1711 ± 0.0001 Å
c	21.808 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3428.21 ± 0.05 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	0.0319
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1559690.cif
259417	2020-12-02	cif/ Adding structures of 1559690 via cif-deposit CGI script.	1559690.cif