Information card for entry 7153030

Structure parameters

• Chemical name: compound 5b
• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• Title of publication: Combination of enzyme- and Lewis acid-catalyzed reactions: a new method for the synthesis of 6,7-dihydrobenzofuran-4(5H)-ones starting from 2,5-dimethylfuran and 1,3-cyclohexanediones.
• Authors of publication: Asta, Chimène; Schmidt, Dietmar; Conrad, Jürgen; Frey, Wolfgang; Beifuss, Uwe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 34
• Pages of publication: 5692 - 5701
• a: 5.1378 ± 0.0003 Å
• b: 6.7876 ± 0.0004 Å
• c: 32.299 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1126.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No