Crystallography Open Database

Information card for entry 1543976

Preview

Coordinates	1543976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 O11
Calculated formula	C30 H38 O11
SMILES	OC.C1(=O)[C@](C(=O)C([C@H]([C@H](C(=O)OC)OC(=O)C)[C@@H]1C)(C)C)(CC1=CCC[C@@]2(C1=CC(=O)O[C@H]2c1ccoc1)C)O
Title of publication	Thaixylomolins O–R: four new limonoids from the Trang mangrove, Xylocarpus moluccensis
Authors of publication	Dai, Yi-Guo; Li, Wan-Shan; Pedpradab, Patchara; Liu, Jun-Jun; Wu, Jun; Shen, Li
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	89
Pages of publication	85978 - 85984
a	12.4747 ± 0.0003 Å
b	8.9839 ± 0.0001 Å
c	13.2402 ± 0.0003 Å
α	90°
β	107.131 ± 0.002°
γ	90°
Cell volume	1418.02 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0695
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1543976.cif
185992	2016-08-25	cif/ Adding structures of 1543975, 1543976 via cif-deposit CGI script.	1543976.cif