Information card for entry 7116179

Structure parameters

• Formula: C14 H8 Cl3 N O
• Calculated formula: C14 H8 Cl3 N O
• SMILES: Clc1c(N2C(=O)c3c(C2)cccc3)cc(Cl)c(Cl)c1
• 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: 6.2868 ± 0.0005 Å
• b: 8.7137 ± 0.0005 Å
• c: 24.2013 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.78 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No