Information card for entry 7116180

Structure parameters

• Formula: C15 H12 Br N O
• Calculated formula: C15 H12 Br N O
• SMILES: Brc1cc(c(N2C(=O)c3ccccc3C2)cc1)C
• Title of publication: Transition metal free intramolecular selective oxidative C(sp(3))-N coupling: synthesis of N-aryl-isoindolinones from 2-alkylbenzamides.
• Authors of publication: Verma, Ajay; Patel, Saket; Meenakshi, ?; Kumar, Amit; Yadav, Abhimanyu; Kumar, Shailesh; Jana, Sadhan; Sharma, Shubham; Prasad, Ch Durga; Kumar, Sangit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1371 - 1374
• a: 11.335 ± 0.003 Å
• b: 8.635 ± 0.002 Å
• c: 13.184 ± 0.004 Å
• α: 90°
• β: 94.87 ± 0.02°
• γ: 90°
• Cell volume: 1285.8 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No