Information card for entry 4516975

Structure parameters

• Formula: C22 H18 Br N6 O1.5
• Calculated formula: C22 H18 Br N6 O1.5
• SMILES: c1(cc(c(c([n+]1N)N)C#N)c1ccc(Br)cc1)c1c([O-])n(c2ccccc2)nc1C.O
• 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: 17.612 ± 0.013 Å
• b: 7.593 ± 0.006 Å
• c: 15.88 ± 0.012 Å
• α: 90°
• β: 109.057 ± 0.009°
• γ: 90°
• Cell volume: 2007 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No