Information card for entry 1545242

Structure parameters

• Chemical name: 4-(4-bromophenyl)-2-fluoro-N-phenylchromane-5-carboxamide
• Formula: C22 H17 Br F N O2
• Calculated formula: C22 H17 Br F N O2
• SMILES: c12c(cccc1O[C@@H](C[C@@H]2c1ccc(cc1)Br)F)C(=O)Nc1ccccc1.c12c(cccc1O[C@H](C[C@H]2c1ccc(cc1)Br)F)C(=O)Nc1ccccc1
• Title of publication: The development and mechanistic investigation of a palladium-catalyzed 1,3-arylfluorination of chromenes.
• Authors of publication: Thornbury, Richard T.; Saini, Vaneet; Fernandes, Talita de A; Santiago, Celine B.; Talbot, Eric P. A.; Sigman, Matthew S.; McKenna, Jeffrey M.; Toste, F. Dean
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2890 - 2897
• a: 15.3026 ± 0.0006 Å
• b: 12.0184 ± 0.0004 Å
• c: 10.1214 ± 0.0004 Å
• α: 90°
• β: 90.552 ± 0.003°
• γ: 90°
• Cell volume: 1861.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No