Information card for entry 4036018

Structure parameters

• Formula: C14 H10 N2 O3
• Calculated formula: C14 H10 N2 O3
• SMILES: O=N(=O)c1c2c(C(=O)N(c3ccccc3)C2)ccc1
• Title of publication: Isoindolinone Synthesis: Selective Dioxane-Mediated Aerobic Oxidation of Isoindolines.
• Authors of publication: Thapa, Pawan; Corral, Esai; Sardar, Sinjinee; Pierce, Brad S.; Foss, Jr, Frank W
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 1025 - 1034
• a: 6.5131 Å
• b: 8.2925 Å
• c: 21.2429 Å
• α: 99.9811°
• β: 90.1718°
• γ: 90.1879°
• Cell volume: 1129.95 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.069
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for significantly intense reflections: 1.47
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No