Information card for entry 4115813

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H22 O4
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(CC)CC)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(CC)CC)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: 7.678 ± 0.002 Å
• b: 7.864 ± 0.002 Å
• c: 11.841 ± 0.006 Å
• α: 100.27 ± 0.03°
• β: 92.28 ± 0.03°
• γ: 109.95 ± 0.02°
• Cell volume: 657.4 ± 0.4 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: 0.2365
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No