Crystallography Open Database

Information card for entry 1557823

Preview

Coordinates	1557823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Cl3 O9
Calculated formula	C29 H37 Cl3 O9
SMILES	C1(=O)C=C[C@]([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)(CO)C.ClC(Cl)Cl
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	10.2039 ± 0.0002 Å
b	13.7078 ± 0.0005 Å
c	24.7447 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3461.12 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0935
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2396
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
250945 (current)	2020-04-20	cif/ Adding structures of 1557823 via cif-deposit CGI script.	1557823.cif