Information card for entry 7158984

Structure parameters

• Formula: C24 H16 F2 N2 O2
• Calculated formula: C24 H16 F2 N2 O2
• SMILES: Fc1cc2n3c(nc2cc1F)C=C(c1ccccc1C3)C(=O)c1ccc(OC)cc1
• 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: 6.689 ± 0.0013 Å
• b: 11.222 ± 0.002 Å
• c: 13.775 ± 0.003 Å
• α: 109.827 ± 0.007°
• β: 97.404 ± 0.007°
• γ: 104.97 ± 0.007°
• Cell volume: 912.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No