Information card for entry 1518427

Structure parameters

• Formula: C15 H9 F3 N2 O2
• Calculated formula: C15 H9 F3 N2 O2
• SMILES: O=N(=O)c1c(c2c3c([nH]c2)cccc3)cc(cc1)C(F)(F)F
• Title of publication: KO(t)Bu-Mediated Aerobic Transition-Metal-Free Regioselective β-Arylation of Indoles: Synthesis of β-(2-/4-Nitroaryl)-indoles.
• Authors of publication: Kumar, Shailesh; Rathore, Vandana; Verma, Ajay; Prasad, Ch Durga; Kumar, Amit; Yadav, Abhimanyu; Jana, Sadhan; Sattar, Moh; Meenakshi, ?; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 82 - 85
• a: 16.6085 ± 0.001 Å
• b: 7.853 ± 0.0006 Å
• c: 20.7239 ± 0.0015 Å
• α: 90°
• β: 103.721 ± 0.003°
• γ: 90°
• Cell volume: 2625.8 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1472
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.3228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No