Information card for entry 4029208

Structure parameters

• Formula: C19 H21 N2 O
• Calculated formula: C19 H21 N O
• SMILES: N1(C(c2cc(c3ccccc3)ccc2C1=O)(C)C)C(C)C
• Title of publication: KO(t)Bu-Mediated Synthesis of Dimethylisoindolin-1-ones and Dimethyl-5-phenylisoindolin-1-ones: Selective C-C Coupling of an Unreactive Tertiary sp(3) C-H Bond.
• Authors of publication: Bhakuni, Bhagat Singh; Yadav, Abhimanyu; Kumar, Shailesh; Patel, Saket; Sharma, Shubham; Kumar, Sangit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2944 - 2954
• a: 7.3954 ± 0.0003 Å
• b: 18.5356 ± 0.0008 Å
• c: 11.7063 ± 0.0005 Å
• α: 90°
• β: 98.174 ± 0.002°
• γ: 90°
• Cell volume: 1588.38 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No