Crystallography Open Database

Information card for entry 1502809

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Structure parameters

Formula	C32 H40 O10
Calculated formula	C32 H40 O10
SMILES	C1(=O)C(=CC([C@H](CC(=O)OC)[C@H]1C)(C)C)[C@H]([C@]1(C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)O)OC(=O)[C@H](CC)C
Title of publication	Limonoids from the Seeds of a Hainan Mangrove,Xylocarpus granatum
Authors of publication	Pan, Jian-Yu; Chen, Shi-Lin; Li, Min-Yi; Li, Jun; Yang, Mei-Hua; Wu, Jun
Journal of publication	Journal of Natural Products
Year of publication	2010
Journal volume	73
Journal issue	10
Pages of publication	1672
a	7.9418 ± 0.0004 Å
b	16.2706 ± 0.0009 Å
c	11.6249 ± 0.0006 Å
α	90°
β	96.814 ± 0.001°
γ	90°
Cell volume	1491.53 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.041
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502809.cif
176729	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.	1502809.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502809.cif
36768	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502809 via cif-deposit CGI script.	1502809.cif