Information card for entry 4115809

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)O)[C@]21C1[C@@H]3CC2C[C@H]13)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)[C@@]21C1[C@H]3CC2C[C@@H]13)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: 7.142 ± 0.001 Å
• b: 10.685 ± 0.001 Å
• c: 17.143 ± 0.001 Å
• α: 90°
• β: 93.65 ± 0.01°
• γ: 90°
• Cell volume: 1305.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No