Information card for entry 1507256

Structure parameters

• Formula: C15 H22 O6
• Calculated formula: C15 H22 O6
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(C1CC1)C1CC1)C(=O)O.O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(C1CC1)C1CC1)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: 7.712 ± 0.005 Å
• b: 7.864 ± 0.005 Å
• c: 14.943 ± 0.005 Å
• α: 76.01 ± 0.005°
• β: 80.81 ± 0.005°
• γ: 61.89 ± 0.005°
• Cell volume: 774.5 ± 0.8 ų
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No