Information card for entry 2209538

Structure parameters

• Chemical name: 2-(2,4-Dimethylphenyl)-1H-isoindole-1,3(2H)-dione
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O=C1N(C(=O)c2ccccc12)c1c(cc(cc1)C)C
• Title of publication: 2-(2,4-Dimethylphenyl)-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
• Authors of publication: Shahzadi, Saira; Ali, Saqib; Najam-ul-Haq, Muhammad; Wurst, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2586 - o2588
• a: 11.3169 ± 0.0004 Å
• b: 8.4281 ± 0.0002 Å
• c: 13.5482 ± 0.0005 Å
• α: 90°
• β: 95.757 ± 0.002°
• γ: 90°
• Cell volume: 1285.71 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes