Information card for entry 2105025

Structure parameters

• Common name: Dimethyl oxalate
• Formula: C4 H6 O4
• Calculated formula: C4 H6 O4
• SMILES: COC(=O)C(=O)OC
• Title of publication: Crystal packing and melting temperatures of small oxalate esters: the role of C—H···O hydrogen bonding
• Authors of publication: Joseph, Sumy; Sathishkumar, Ranganathan; Mahapatra, Sudarshan; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 525 - 534
• a: 3.873 ± 0.002 Å
• b: 11.875 ± 0.004 Å
• c: 6.205 ± 0.002 Å
• α: 90°
• β: 103.37 ± 0.04°
• γ: 90°
• Cell volume: 277.6 ± 0.2 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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 all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No