Information card for entry 2200289

Structure parameters

• Chemical name: (Z)-3-Acetonylidene-2,3-dihydro-1H-isoindolin-1-one
• Formula: C11 H9 N O2
• Calculated formula: C11 H9 N O2
• SMILES: O=C1NC(=C\C(=O)C)/c2c1cccc2
• Title of publication: (<i>Z</i>)-3-Acetonylidene-2,3-dihydro-1<i>H</i>-isoindolin-1-one
• Authors of publication: Chowdhury, Krishna; Mukhopadhyay, Rupa; Mukherjee, Monika; Broder, Charlotte K.; Kundu, Nitya G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o421 - o423
• a: 6.8673 ± 0.0002 Å
• b: 12.8243 ± 0.0003 Å
• c: 20.613 ± 0.0005 Å
• α: 90°
• β: 94.52 ± 0.001°
• γ: 90°
• Cell volume: 1809.71 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No