Crystallography Open Database

Information card for entry 1504448

Preview

Structure parameters

Formula	C12 H16 O6
Calculated formula	C12 H16 O6
SMILES	C1(=O)[C@@H]2[C@H](/C=C/[C@@H]([C@@H](C[C@@H](C)O1)OC(=O)C)O)O2
Title of publication	Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica.
Authors of publication	Wu, Shao-Hua; Chen, You-Wei; Shao, Shi-Cheng; Wang, Li-Dong; Li, Zhi-Ying; Yang, Li-Yuan; Li, Shao-Lan; Huang, Rong
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	4
Pages of publication	731 - 734
a	7.5444 ± 0.0007 Å
b	9.8302 ± 0.0009 Å
c	16.6997 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1238.5 ± 0.2 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	298 ± 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	0.044
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1504448.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.	1504448.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504448.cif
42068	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504448 via cif-deposit CGI script.	1504448.cif