Information card for entry 2105029

Structure parameters

• Common name: Diisopropyl oxalate
• Formula: C8 H14 O4
• Calculated formula: C8 H14 O4
• SMILES: CC(OC(=O)C(=O)OC(C)C)C
• 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: 4.3575 ± 0.0012 Å
• b: 9.949 ± 0.003 Å
• c: 11.384 ± 0.003 Å
• α: 90°
• β: 92.483 ± 0.005°
• γ: 90°
• Cell volume: 493.1 ± 0.2 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 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: 0.0585
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes