Information card for entry 2105032

Structure parameters

• Common name: di-n-butyl oxalate
• Formula: C10 H18 O4
• Calculated formula: C10 H18 O4
• SMILES: CCCCOC(=O)C(=O)OCCCC
• 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: 4.36 ± 0.002 Å
• b: 4.611 ± 0.002 Å
• c: 13.954 ± 0.007 Å
• α: 81.486 ± 0.011°
• β: 81.175 ± 0.008°
• γ: 81.044 ± 0.008°
• Cell volume: 271.6 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2476
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes