Information card for entry 2225928

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2<i>H</i>-pyran-3-carboxylate
• Formula: C19 H24 O4
• Calculated formula: C19 H24 O4
• SMILES: O=C1OC(=C[C@H]([C@@H]1C(=O)OC(C)(C)C)C(C)C)c1ccccc1.O=C1OC(=C[C@@H]([C@H]1C(=O)OC(C)(C)C)C(C)C)c1ccccc1
• Title of publication: <i>tert</i>-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2<i>H</i>-pyran-3-carboxylate
• Authors of publication: Chen, Wei; Yu, Miao; Li, Si; Jiao, Ning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1103
• a: 8.6163 ± 0.0009 Å
• b: 10.888 ± 0.001 Å
• c: 11.261 ± 0.001 Å
• α: 68.393 ± 0.002°
• β: 79.118 ± 0.002°
• γ: 67.998 ± 0.002°
• Cell volume: 909.09 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0656
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes