Information card for entry 1507254

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 ų
• 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 Fobs: No