Information card for entry 4115816

Structure parameters

• Formula: C13 H20 O4 S
• Calculated formula: C13 H20 O4 S
• SMILES: S1CCC2(O[C@@]3(CCC[C@]2(C3)C(=O)O)CO)CC1.S1CCC2(O[C@]3(CCC[C@@]2(C3)C(=O)O)CO)CC1
• 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: 13.3863 ± 0.0002 Å
• b: 11.4029 ± 0.0003 Å
• c: 8.9169 ± 0.0003 Å
• α: 90°
• β: 91.755 ± 0.001°
• γ: 90°
• Cell volume: 1360.46 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1296
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No