Information card for entry 2204537

Structure parameters

• Chemical name: 2-Benzoylspiro[1H-isoindole-1,3'-isochromene]-1',3,4'(2H,3'H)-trione
• Formula: C23 H13 N O5
• Calculated formula: C23 H13 N O5
• SMILES: O=C1OC2(c3ccccc3C(=O)N2C(=O)c2ccccc2)C(=O)c2c1cccc2
• Title of publication: 2-Benzoylspiro[1<i>H</i>-isoindole-1,3'-isochromene]-1',3,4'(2<i>H</i>,3'<i>H</i>)-trione
• Authors of publication: McSweeney, Nigel; Pratt, Albert C.; Creaven, Bernadette S.; Long, Conor; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2025 - o2028
• a: 11.04 ± 0.007 Å
• b: 11.782 ± 0.007 Å
• c: 14.363 ± 0.009 Å
• α: 90°
• β: 105.76 ± 0.04°
• γ: 90°
• Cell volume: 1798 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1801
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes