Information card for entry 4105465

Structure parameters

• Formula: C11 H22 O6
• Calculated formula: C11 H22 O6
• SMILES: O([C@@H]1O[C@@H]([C@H](OC)[C@H](OC)[C@H]1OC)COC)C
• Title of publication: Enthalpic Nature of the CH/π Interaction Involved in the Recognition of Carbohydrates by Aromatic Compounds, Confirmed by a Novel Interplay of NMR, Calorimetry, and Theoretical Calculations
• Authors of publication: Karla Ramírez-Gualito; Rosa Alonso-Ríos; Beatriz Quiroz-García; Aarón Rojas-Aguilar; Dolores Díaz; Jesús Jiménez-Barbero; Gabriel Cuevas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18129 - 18138
• a: 9.4955 ± 0.0017 Å
• b: 8.512 ± 0.0015 Å
• c: 17.129 ± 0.003 Å
• α: 90°
• β: 98.142 ± 0.003°
• γ: 90°
• Cell volume: 1370.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No