Information card for entry 1545230

Structure parameters

• Formula: C17 H14 F N O
• Calculated formula: C17 H14 F N O
• SMILES: Fc1ccc(C2=Cc3c(cccc3)CN2C(=O)C)cc1
• Title of publication: One Substrate, Two Modes of C-H Functionalization: A Metal-Controlled Site-Selectivity Switch in C-H Arylation Reactions.
• Authors of publication: Tiwari, Virendra Kumar; Kamal, Neha; Kapur, Manmohan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 262 - 265
• a: 11.204 ± 0.004 Å
• b: 16.267 ± 0.005 Å
• c: 7.421 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1393
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No