Information card for entry 2014458

Structure parameters

• Chemical name: 3-[(1-methylpyrrol-2-yl)methylidene]-2,3-dihydro-1H-isoindol-2-one
• Formula: C14 H12 N2 O
• Calculated formula: C14 H12 N2 O
• SMILES: C1(=O)c2c(/C(=C/c3cccn3C)N1)cccc2
• Title of publication: 11-Methyl-2,3-benzodipyrrin-1-one
• Authors of publication: Bonnett, Raymond; Motevalli, Majid; Swanson,Fiona J.; Vallés, María Asunción
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o890 - o892
• a: 19.5886 ± 0.0014 Å
• b: 13.8924 ± 0.0009 Å
• c: 8.3714 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2278.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1171
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes