Information card for entry 2237802

Structure parameters

• Common name: Acetoxy-γ-valerolactone
• Chemical name: 2-Methyl-5-oxotetrahydrofuran-2-yl acetate
• Formula: C7 H10 O4
• Calculated formula: C7 H10 O4
• SMILES: O1C(OC(=O)C)(C)CCC1=O
• Title of publication: Acetoxy-γ-valerolactone
• Authors of publication: Tristram, Cameron; Gainsford, Graeme J.; Hinkley, Simon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o952
• a: 5.86715 ± 0.00015 Å
• b: 12.728 ± 0.0003 Å
• c: 10.2756 ± 0.0003 Å
• α: 90°
• β: 106.02 ± 0.003°
• γ: 90°
• Cell volume: 737.55 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes