Information card for entry 4029210

Structure parameters

• Formula: C17 H21 Fe N O
• Calculated formula: C17 H21 Fe N O
• SMILES: [Fe]12345678([c]9%10[cH]4[cH]2[cH]3[c]19C(=O)N(C%10(C)C)C(C)C)[cH]1[cH]5[cH]6[cH]8[cH]71
• 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: 18.721 ± 0.003 Å
• b: 7.6048 ± 0.0009 Å
• c: 10.974 ± 0.0014 Å
• α: 90°
• β: 105.078 ± 0.004°
• γ: 90°
• Cell volume: 1508.6 ± 0.4 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No