Information card for entry 2242976

Structure parameters

• Common name: Pirfenidone
• Chemical name: 5-Methyl-1-phenylpyridin-2(1<i>H</i>)-one
• Formula: C12 H11 N O
• Calculated formula: C12 H11 N O
• SMILES: n1(c(=O)ccc(c1)C)c1ccccc1
• Title of publication: Crystal structure of pirfenidone (5-methyl-1-phenyl-1<i>H</i>-pyridin-2-one): an active pharmaceutical ingredient (API)
• Authors of publication: Barbero, Mauro; Mossotti, Matteo; Sironi, Angelo; Giovenzana, Giovanni Battista; Colombo, Valentina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 984 - 986
• a: 6.2525 ± 0.0008 Å
• b: 7.797 ± 0.001 Å
• c: 10.281 ± 0.0013 Å
• α: 90°
• β: 104.744 ± 0.002°
• γ: 90°
• Cell volume: 484.7 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No