Information card for entry 4516974

Structure parameters

• Formula: C24 H22 N6 O
• Calculated formula: C24 H22 N6 O
• SMILES: O=C1N(N=C(C1=c1cc(c2ccc(C)cc2)c(c(N)n1N)C#N)C)c1ccc(C)cc1
• Title of publication: Sustainable Synthetic Approach for (Pyrazol-4-ylidene)pyridines By Metal Catalyst-Free Aerobic C(sp²)-C(sp³) Coupling Reactions between 1-Amino-2-imino-pyridines and 1-Aryl-5-pyrazolones.
• Authors of publication: Ibrahim, Hamada Mohamed; Behbehani, Haider
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 11701 - 11711
• a: 24.0794 ± 0.001 Å
• b: 4.5338 ± 0.0002 Å
• c: 19.1155 ± 0.0007 Å
• α: 90°
• β: 92.32 ± 0.003°
• γ: 90°
• Cell volume: 2085.15 ± 0.15 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: 0.0868
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No