Information card for entry 7158990

Structure parameters

• Formula: C24 H16 F2 N2 O2
• Calculated formula: C24 H16 F2 N2 O2
• SMILES: Fc1c(F)cc2n(c(nc2c1)C=O)Cc1c(cccc1)C#Cc1ccc(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: 9.225 ± 0.002 Å
• b: 10.669 ± 0.002 Å
• c: 20.17 ± 0.004 Å
• α: 91.526 ± 0.006°
• β: 102.762 ± 0.006°
• γ: 90.111 ± 0.006°
• Cell volume: 1935.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No