Information card for entry 2003672

Structure parameters

• Chemical name: 2,3-Dideoxy-D-erythro-hex-2-enono-1,5-lactone
• Formula: C6 H8 O4
• Calculated formula: C6 H8 O4
• SMILES: O1C(=O)C=C[C@H](O)[C@H]1CO
• Title of publication: 2,3-Dideoxy-<small>D</small>-<i>erythro</i>-hex-2-enono-1,5-lactone and 1,4-Lactone Obtained from Tri-<i>O</i>-acetyl-<small>D</small>-glucal
• Authors of publication: Fun, H.-K.; Sivakumar, K.; Ang, H.-B.; Sam, T.-W.; Gan, E.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1330 - 1333
• a: 6.361 ± 0.001 Å
• b: 6.878 ± 0.001 Å
• c: 7.801 ± 0.001 Å
• α: 90°
• β: 108.47 ± 0.01°
• γ: 90°
• Cell volume: 323.72 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.0879
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No