Information card for entry 2212529

Structure parameters

• Chemical name: rac-4-Methoxy-6-phenyl-5,6-dihydro-2-pyrone
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O1C(=O)C=C(OC)CC1c1ccccc1
• Title of publication: <i>rac</i>-4-Methoxy-6-phenyl-5,6-dihydro-2-pyrone
• Authors of publication: De Simone, C. A.; L. C. de Souza; Imbroisi, D. de O.; Oliveira, J. F. T.; Pereira, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1274 - o1275
• a: 5.669 ± 0.002 Å
• b: 9.516 ± 0.003 Å
• c: 19.091 ± 0.004 Å
• α: 90°
• β: 94.49 ± 0.03°
• γ: 90°
• Cell volume: 1026.7 ± 0.5 ų
• Cell temperature: 293 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: 0.0982
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes