Information card for entry 7158985

Structure parameters

• Formula: C24 H16 F2 N2 O
• Calculated formula: C24 H16 F2 N2 O
• SMILES: Fc1c(F)cc2n3c(nc2c1)C=C(c1ccccc1C3)C(=O)c1ccc(cc1)C
• Title of publication: Synthesis of imidazo[1,2-a]benzoazepines by alkyne-carbonyl-metathesis
• Authors of publication: Sobhani, Maryam; Figueira de Abreu, Rúben Manuel; Villinger, Alexander; Ehlers, Peter; Langer, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 23.3551 ± 0.0019 Å
• b: 6.4154 ± 0.0005 Å
• c: 14.5468 ± 0.0012 Å
• α: 90°
• β: 124.943 ± 0.002°
• γ: 90°
• Cell volume: 1786.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No