Information card for entry 2009418

Structure parameters

• Chemical name: 2,7-Anhydro-4,5-O-isopropylidene-β-D-altro-2-heptulopyranose
• Formula: C10 H16 O6
• Calculated formula: C10 H16 O6
• SMILES: OC[C@@]12OC[C@@H](O1)[C@H]1OC(O[C@H]1[C@@H]2O)(C)C
• Title of publication: Structure of isopropylidene sedoheptulosan
• Authors of publication: Kopf, Jürgen; Abeln, Dirk; Köll, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 83 - 85
• a: 12.4 ± 0.001 Å
• b: 12.4 ± 0.001 Å
• c: 7.102 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0711
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No