Information card for entry 2207714

Structure parameters

• Chemical name: 2-C-Methyl-D-lyxono-1,4-lactone
• Formula: C6 H10 O5
• Calculated formula: C6 H10 O5
• SMILES: [C@]1([C@H]([C@H](OC1=O)CO)O)(O)C
• Title of publication: 2-<i>C</i>-Methyl-<small>D</small>-lyxono-1,4-lactone
• Authors of publication: Punzo, Francesco; Watkin, David J.; Hotchkiss, David; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o98 - o100
• a: 18.668 ± 0.0005 Å
• b: 5.828 ± 0.0002 Å
• c: 6.3943 ± 0.0002 Å
• α: 90°
• β: 92.2219 ± 0.0014°
• γ: 90°
• Cell volume: 695.16 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0372
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes