Information card for entry 7155819

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: O=C(Nc1c(cccc1)C(=O)N)c1nc(ccc1)C
• Title of publication: Copper–Catalyzed Transformation of Ketones to Amides via C(CO)–C(alkyl) Bond Cleavage Directed by Picolinamide
• Authors of publication: Ma, Haojie; Zhou, Xiaoqiang; Zhan, Zhenzhen; Wei, Daidong; Shi, Chong; Liu, Xingxing; Huang, Guosheng
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 30.029 ± 0.004 Å
• b: 5.0205 ± 0.0005 Å
• c: 17.915 ± 0.002 Å
• α: 90°
• β: 104.28 ± 0.013°
• γ: 90°
• Cell volume: 2617.4 ± 0.5 ų
• Cell temperature: 298.84 ± 0.1 K
• Ambient diffraction temperature: 298.84 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1752
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No