Information card for entry 2007790

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: N1C(=O)CC(c2ccccc2)C(=C1C)C(=O)OC
• Title of publication: 5-Methoxycarbonyl-6-methyl-4-phenyl-3,4-dihydro-2(1<i>H</i>)-pyridone
• Authors of publication: Duque Rodríguez, Julio; Pomés Hernández, Ramón; Gómez González, Ariel; Suárez Navarro, Margarita; Verdecia Reyes, Yamila; Ochoa Rodríguez, Estael; Mascarenhas, Yvonne
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1644 - 1645
• a: 8.983 ± 0.002 Å
• b: 21.125 ± 0.004 Å
• c: 13.196 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2504.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.1662
• Weighted residual factors for significantly intense reflections: 0.0996
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No