Information card for entry 1557896

Structure parameters

• Common name: 3-deoxy-2-C-hydroxymethyl-D-erythro-pentono-1,4-lactone
• Formula: C5 H8 O4
• Calculated formula: C5 H8 O4
• SMILES: O1C(=O)C(O)(CC1)CO
• Title of publication: The Crystal and Molecular Structures of Five-Carbon and Six-Carbon Isosaccharino-1,4-lactones from Alkaline Pulping
• Authors of publication: Alen, Raimo; Valkonen, Jussi
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 536 - 539
• a: 6.744 ± 0.002 Å
• b: 8.56 ± 0.002 Å
• c: 10.305 ± 0.004 Å
• α: 90°
• β: 99.1 ± 0.03°
• γ: 90°
• Cell volume: 587.4 ± 0.3 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No