Information card for entry 4115808

Structure parameters

• Formula: C15 H24 O4
• Calculated formula: C15 H21.5 O4
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)C21C1CCC2CC1)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)C21C1CCC2CC1)CO
• Title of publication: Tubular Hydrogen-Bonded Networks Sustained by Water Molecules
• Authors of publication: Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11970 - 11981
• a: 8.25 ± 0.002 Å
• b: 13.151 ± 0.004 Å
• c: 14.797 ± 0.004 Å
• α: 69.69 ± 0.02°
• β: 73.85 ± 0.02°
• γ: 71.71 ± 0.02°
• Cell volume: 1403.5 ± 0.7 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: 0.3328
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No