Crystallography Open Database

Information card for entry 1504447

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Structure parameters

Formula	C12 H20 O7
Calculated formula	C12 H20 O7
SMILES	[C@H]1(C[C@H](C(=O)C[C@H](CCC(=O)O1)O)OC(=O)C)C.O
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	7.127 ± 0.0008 Å
b	13.9423 ± 0.0016 Å
c	14.4961 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1440.4 ± 0.3 Å³
Cell temperature	298 ± 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	0.0889
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1061
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.	1504447.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.	1504447.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504447.cif
42067	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504447 via cif-deposit CGI script.	1504447.cif