Information card for entry 2205662

Structure parameters

• Chemical name: 2-C-Methyl-D-allono-1,4-lactone
• Formula: C7 H12 O6
• Calculated formula: C7 H12 O6
• SMILES: [C@@]1([C@@H]([C@@H]([C@@H](CO)O)OC1=O)O)(O)C
• Title of publication: 2-<i>C</i>-Methyl-<small>D</small>-allono-1,4-lactone
• Authors of publication: Christopher C. Harding; David J. Watkin; Nicola K. Sawyer; Sarah F. Jenkinson; George W. J. Fleet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1472 - o1474
• a: 6.1521 ± 0.0005 Å
• b: 7.5495 ± 0.0007 Å
• c: 9.3055 ± 0.0008 Å
• α: 90°
• β: 98.501 ± 0.005°
• γ: 90°
• Cell volume: 427.45 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0418
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes