Information card for entry 1507252

Structure parameters

• Formula: C17 H24 O5
• Calculated formula: C17 H24 O5
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)C21C1CCCC2CCC1)C(=O)O.O1[C@]2(CCC[C@@](C2)(C(=O)O)C21C1CCCC2CCC1)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: 9.063 ± 0.005 Å
• b: 13.131 ± 0.005 Å
• c: 15.261 ± 0.005 Å
• α: 113.873 ± 0.005°
• β: 90.212 ± 0.005°
• γ: 107.698 ± 0.005°
• Cell volume: 1565.3 ± 1.2 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: 0.2498
• Residual factor for significantly intense reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.341
• Weighted residual factors for all reflections included in the refinement: 0.3832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No