Information card for entry 2204883

Structure parameters

• Common name: 5,5-Dimethyl-2-oxo-tetrahydrofuran-3-yl benzoate
• Chemical name: 2,2-Dimethyl-5-oxo-2,3,4,5-tetrahydrofuran-3-yl benzoate
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: C1(C(CC(=O)O1)OC(=O)c1ccccc1)(C)C
• Title of publication: 2,2-Dimethyl-5-oxo-2,3,4,5-tetrahydrofuran-3-yl benzoate
• Authors of publication: Hartung, Jens; Svoboda, Ingrid; Schmidt, Philipp; Pfeiffer, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o35 - o36
• a: 10.811 ± 0.002 Å
• b: 5.4155 ± 0.0005 Å
• c: 20.21 ± 0.005 Å
• α: 90°
• β: 98.871 ± 0.001°
• γ: 90°
• Cell volume: 1169.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0953
• 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: Yes