Crystallography Open Database

Information card for entry 1543975

Preview

Coordinates	1543975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40.5 O15.25
Calculated formula	C35 H40.5 O15.25
SMILES	O[C@@]12[C@@]3(OC(=O)C)[C@@H](OC(=O)C)[C@@]45O[C@]6(O[C@]4([C@@]1([C@H]([C@@]([C@@H]3OC(=O)C)(C)C2)CC(=O)OC)C)C[C@H](O6)[C@@]1(C5=CC(=O)O[C@H]1c1cocc1)C)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	10.2921 ± 0.0001 Å
b	12.3711 ± 0.0001 Å
c	26.3067 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3349.49 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0314
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1543975.cif
185992	2016-08-25	cif/ Adding structures of 1543975, 1543976 via cif-deposit CGI script.	1543975.cif