Crystallography Open Database

Information card for entry 7117974

Preview

Coordinates	7117974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 O5
Calculated formula	C10 H18 O5
SMILES	C([C@H]1[C@@H](C[C@@H]([C@H]2COC(C)(C)O2)O1)O)O
Title of publication	Synthesis and discovery of phytofurans: metabolites of α-linolenic acid peroxidation
Authors of publication	C. Cuyamendous; K. S. Leung; T. Durand; J. C.-Y. Lee; C. Oger; J.-M. Galano
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15696
a	8.897 ± 0.0013 Å
b	6.768 ± 0.0015 Å
c	18.304 ± 0.002 Å
α	90°
β	90.365 ± 0.006°
γ	90°
Cell volume	1102.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.0434
Diffraction radiation wavelength	0.72932 Å
Diffraction radiation type	synchrotron
Duplicate of	7118057
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176862 (current)	2016-02-24	cif/7/11/79/ Fixing typo in DOI and value of '_atom_sites_solution_primary' for COD entry 7117974. Marking as a duplicate of 7118057.	7117974.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117974.cif
169409	2015-10-21	cif/ Adding structures of 7117974 via cif-deposit CGI script.	7117974.cif