Information card for entry 2020522

Structure parameters

• Chemical name: 2-Isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: c12ccccc1CN(C2=O)C(C)C
• Title of publication: A study of the planarity of the pyrrolone fragment in 2-isopropyl-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Authors of publication: Donkeng Dazie, Joel; Liška, Alan; Ludvík, Jiří; Fábry, Jan; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 518 - 524
• a: 6.2155 ± 0.0002 Å
• b: 8.7681 ± 0.0003 Å
• c: 8.9686 ± 0.0003 Å
• α: 90°
• β: 106.14 ± 0.003°
• γ: 90°
• Cell volume: 469.51 ± 0.03 ų
• Cell temperature: 121 ± 1 K
• Ambient diffraction temperature: 121 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: 0.0256
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes