Information card for entry 7064084

Structure parameters

• Formula: C22 H17 Cl N2 O3
• Calculated formula: C22 H17 Cl N2 O3
• Title of publication: Cs2CO3-mediated synthesis of 2-alkoxy-3-cyanopyridines: integrated crystallographic, photophysical, and DFT analyses
• Authors of publication: Salamanca-Perdigón, Kevin; Lozano, Johan D.; Hurtado-Rodríguez, Diana; Becerra, Diana; Rojas, Hugo; Macías, Mario A.; Castillo, Juan-Carlos
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 42
• Pages of publication: 18369 - 18383
• a: 8.7831 ± 0.0007 Å
• b: 17.0587 ± 0.0012 Å
• c: 25.4352 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3810.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No