Information card for entry 7105442

Structure parameters

• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: C1(=O)c2c(CN1)c(ccc2)OC
• Title of publication: One-pot synthesis of substituted isoindolin-1-ones via lithiation and substitution of N'-benzyl-N,N-dimethylureas.
• Authors of publication: Smith, Keith; El-Hiti, Gamal A; Hegazy, Amany S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2790 - 2792
• a: 7.264 ± 0.0005 Å
• b: 7.894 ± 0.0006 Å
• c: 8.328 ± 0.0008 Å
• α: 104.845 ± 0.003°
• β: 114.462 ± 0.004°
• γ: 103.622 ± 0.005°
• Cell volume: 387.21 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No