Information card for entry 2242112

Structure parameters

• Chemical name: 2-<i>tert</i>-Butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: c12ccccc1CN(C2=O)C(C)(C)C
• Title of publication: Crystal structure of 2-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
• Authors of publication: Donkeng Dazie, Joel; Ludvík, Jiří; Fábry, Jan; Eigner, Václav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1184 - 1188
• a: 6.044 ± 0.0001 Å
• b: 32.6938 ± 0.0006 Å
• c: 10.5679 ± 0.0002 Å
• α: 90°
• β: 92.266 ± 0.002°
• γ: 90°
• Cell volume: 2086.6 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 2.13
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes