Information card for entry 2214779

Structure parameters

• Chemical name: 2,3-<i>C</i>-Dimethyl-D-allono-1,4-lactone
• Formula: C8 H14 O6
• Calculated formula: C8 H14 O6
• SMILES: [C@]1([C@](C(=O)O[C@@H]1[C@@H](CO)O)(O)C)(O)C
• Title of publication: 2,3-Di-<i>C</i>-methyl-<small>D</small>-allono-1,4-lactone
• Authors of publication: Jones, Nigel A.; Jenkinson, Sarah F.; Curran, Louise A.; Watkin, David J.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3415 - o3415
• a: 6.1387 ± 0.0002 Å
• b: 7.4088 ± 0.0003 Å
• c: 10.8142 ± 0.0003 Å
• α: 90°
• β: 94.996 ± 0.002°
• γ: 90°
• Cell volume: 489.97 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0251
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes