Information card for entry 1547179

Structure parameters

• Common name: MePyNaph
• Chemical name: 3-methyl-N-(naphthalen-1-yl)picolinamide
• Formula: C17 H14 N2 O
• Calculated formula: C17 H14 N2 O
• SMILES: O=C(Nc1cccc2ccccc12)c1ncccc1C
• Title of publication: Manganese-Catalyzed Directed Methylation of C(sp(2))-H Bonds at 25 °C with High Catalytic Turnover.
• Authors of publication: Sato, Takenari; Yoshida, Takumi; Al Mamari, Hamad H.; Ilies, Laurean; Nakamura, Eiichi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5458 - 5461
• a: 14.4154 ± 0.0006 Å
• b: 6.024 ± 0.0002 Å
• c: 15.0935 ± 0.0006 Å
• α: 90°
• β: 94.616 ± 0.007°
• γ: 90°
• Cell volume: 1306.44 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No