Crystallography Open Database

Information card for entry 1517411

Preview

Coordinates	1517411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H52 O12
Calculated formula	C37 H52 O12
SMILES	[C@@]12([C@@]3([C@H](C([C@H](CC(=O)OC)[C@]1([C@@H]1[C@@]([C@H]4[C@@](CC1)([C@H](c1cocc1)OC(=O)C4)C)([C@@H]3OC(=O)[C@H](CC)C)O2)C)(C)C)OC(=O)[C@H](CC)C)O)O
Title of publication	Weakly Anti-inflammatory Limonoids from the Seeds of Xylocarpus rumphii.
Authors of publication	Sarigaputi, Chanin; Sommit, Damrong; Teerawatananond, Thapong; Pudhom, Khanitha
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	9
Pages of publication	2037 - 2043
a	12.1699 ± 0.001 Å
b	12.3165 ± 0.0016 Å
c	24.075 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3608.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.075
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	0.774
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517411.cif
124707	2014-10-06	cif/ Updating files of 1517411 Original log message: Adding full bibliography for 1517411.cif.	1517411.cif
122317	2014-08-21	cif/ Adding structures of 1517411 via cif-deposit CGI script.	1517411.cif