Information card for entry 2008465

Structure parameters

• Common name: (E)-3-(Benzoylmethylene)-N-methyl isoindolin-1-one
• Chemical name: (E)-3-(Benzoylmethylene)-N-methyl isoindolin-1-one
• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: N1(C(=O)c2c(cccc2)C\1=C/C(=O)c1ccccc1)C
• Title of publication: (<i>E</i>)-3-(Benzoylmethylene)-<i>N</i>-methylisoindolin-1-one
• Authors of publication: Guha, Subhadra; Mukherjee, Alok K.; Khan, M. Wahab; Kundu, Nitya G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 818 - 819
• a: 9.033 ± 0.001 Å
• b: 11.081 ± 0.001 Å
• c: 13.447 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 0.863
• Goodness-of-fit parameter for significantly intense reflections: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No