Crystallography Open Database

Information card for entry 1507257

Preview

Coordinates	1507257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H22 O6
Calculated formula	C13 H22 O6
SMILES	O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(CC)CC)C(=O)O.O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(CC)CC)C(=O)O.O
Title of publication	Controlled incorporation of water molecules into carboxy hydrogen-bond networks: a designed approach.
Authors of publication	Pérez, Cirilo; Rodríguez, Matías L; Foces-Foces, Concepción; Pérez-Hernández, Natalia; Pérez, Ricardo; Martín, Julio D
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	5
Pages of publication	641 - 644
a	6.484 ± 0.003 Å
b	7.662 ± 0.002 Å
c	14.752 ± 0.002 Å
α	88.339 ± 0.016°
β	83.2 ± 0.02°
γ	73.26 ± 0.03°
Cell volume	696.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	0.71069 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.	1507257.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507257.cif
53772	2012-04-20	cif/ Adding structures of 1507252, 1507253, 1507254, 1507255, 1507256, 1507257, 1507258 via cif-deposit CGI script.	1507257.cif