Information card for entry 4115814

Structure parameters

• Formula: C16 H26 O4
• Calculated formula: C16 H26 O4
• SMILES: O=C(O)[C@@]12C[C@](OC32[C@@H](CCC[C@H]3C)C)(CCC1)CO.O=C(O)[C@]12C[C@@](OC32[C@H](CCC[C@@H]3C)C)(CCC1)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: 14.0518 ± 0.0003 Å
• b: 14.1426 ± 0.0002 Å
• c: 14.9534 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2971.67 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No