Information card for entry 4115807

Structure parameters

• Formula: C17 H27 O4.5
• Calculated formula: C17 H27 O4.5
• SMILES: O=C(O)[C@]12C[C@@](OC32C2CCCC3CCC2)(CCC1)CO.O=C(O)[C@@]12C[C@](OC32C2CCCC3CCC2)(CCC1)CO.O
• 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: 10.8944 ± 0.0003 Å
• b: 6.9835 ± 0.0002 Å
• c: 40.0783 ± 0.001 Å
• α: 90°
• β: 94.901 ± 0.001°
• γ: 90°
• Cell volume: 3038.05 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1536
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No