Crystallography Open Database

Information card for entry 1502810

Preview

Coordinates	1502810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 O10
Calculated formula	C27 H36 O10
SMILES	C1(=O)[C@@]2([C@@H]3C([C@H](CC(=O)OC)[C@]1([C@@H]1[C@]([C@]4([C@@](CC1)([C@H](c1cocc1)OC(=O)C4)C)O)(C2)O3)C)(C)C)O.O
Title of publication	Xylorumphiins A-D, mexicanolide limonoids from the seed kernels of Xylocarpus rumphii.
Authors of publication	Sarigaputi, Chanin; Nuanyai, Thanesuan; Teerawatananond, Thapong; Pengpreecha, Somchai; Muangsin, Nongnuj; Pudhom, Khanitha
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	8
Pages of publication	1456 - 1459
a	10.0323 ± 0.0004 Å
b	10.9812 ± 0.0005 Å
c	22.4456 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2472.76 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	1013.25 kPa
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	0.069
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	0.888
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1502810.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502810.cif
36769	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502810 via cif-deposit CGI script.	1502810.cif