Crystallography Open Database

Information card for entry 1507254

Preview

Coordinates	1507254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O6
Calculated formula	C13 H18 O6
SMILES	O1[C@@]2(CCC[C@](C2)(C(=O)O)C21CCOCC2)C(=O)O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C21CCOCC2)C(=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	14.909 ± 0.0014 Å
b	6.9573 ± 0.0012 Å
c	24.574 ± 0.013 Å
α	90°
β	90.77 ± 0.03°
γ	90°
Cell volume	2548.7 ± 1.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.152
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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.	1507254.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507254.cif
53772	2012-04-20	cif/ Adding structures of 1507252, 1507253, 1507254, 1507255, 1507256, 1507257, 1507258 via cif-deposit CGI script.	1507254.cif