Information card for entry 7129992

Structure parameters

• Formula: C24 H19 N3 O3
• Calculated formula: C24 H19 N3 O3
• Title of publication: Expedient Ni-catalyzed C-H/C-H cross-dehydrogenative coupling of aryl amides with azoles
• Authors of publication: Sarkar, Tanumay; Maharana, Prabhat Kumar; Roy, Subhasish; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.661 ± 0.002 Å
• b: 21.437 ± 0.003 Å
• c: 12.3333 ± 0.0018 Å
• α: 90°
• β: 111.862 ± 0.009°
• γ: 90°
• Cell volume: 3842.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No