Crystallography Open Database

Information card for entry 1557822

Preview

Coordinates	1557822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 O9
Calculated formula	C28 H38 O9
SMILES	C1(=O)C=CC([C@@H]2C[C@@H]3[C@@]4([C@@H]([C@@]12C)[C@@H](C[C@](C4=CC(=O)O3)([C@@H]1[C@@H](CO)CC(=O)O1)C)OC(=O)C)C)(C)C.O
Title of publication	Unprecedented Quassinoids from Eurycoma longifolia: Biogenetic Evidence and Antifeedant Effects
Authors of publication	Yang, Wei-Qun; Shao, Xue-Hua; Deng, Fang; Hu, Li-Jun; Xiong, Yu; Huang, Xiao-Jun; Fan, Chun-Lin; Jiang, Ren-Wang; Ye, Wen-Cai; Wang, Ying
Journal of publication	Journal of Natural Products
Year of publication	2020
a	11.2781 ± 0.0002 Å
b	9.82934 ± 0.00016 Å
c	11.8906 ± 0.0002 Å
α	90°
β	102.641 ± 0.0017°
γ	90°
Cell volume	1286.2 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
250944 (current)	2020-04-20	cif/ Adding structures of 1557822 via cif-deposit CGI script.	1557822.cif