Information card for entry 1556078

Structure parameters

• Formula: C14 H11 Br F N O
• Calculated formula: C14 H11 Br F N O
• SMILES: Brc1ccc(NC(=O)C(F)c2ccccc2)cc1
• Title of publication: Decarbethoxylative Arylation Employing Arynes: A Metal-Free Pathway to Arylfluoroamides.
• Authors of publication: Gupta, Ekta; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 6016 - 6019
• a: 10.145 ± 0.006 Å
• b: 26.485 ± 0.015 Å
• c: 4.785 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1285.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No