Information card for entry 1507258

Structure parameters

• Formula: C11 H16 O5
• Calculated formula: C11 H18 O6
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(C)C)C(=O)O.O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(C)C)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: 8.681 ± 0.003 Å
• b: 7.913 ± 0.002 Å
• c: 8.884 ± 0.003 Å
• α: 90°
• β: 91.96 ± 0.03°
• γ: 90°
• Cell volume: 609.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No