Information card for entry 1529862

Structure parameters

• Formula: C25 H22 F N3 O3
• Calculated formula: C25 H22 F N3 O3
• SMILES: F[C@H]([C@@H](C(=O)NC(C)(C)c1ncccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1.F[C@@H]([C@H](C(=O)NC(C)(C)c1ncccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1
• Title of publication: Palladium-Catalyzed Site-Selective Fluorination of Unactivated C(sp(3))-H Bonds.
• Authors of publication: Miao, Jinmin; Yang, Ke; Kurek, Martin; Ge, Haibo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3738 - 3741
• a: 11.943 ± 0.002 Å
• b: 12.618 ± 0.003 Å
• c: 14.512 ± 0.003 Å
• α: 90°
• β: 90.2 ± 0.03°
• γ: 90°
• Cell volume: 2186.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1521
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No