Information card for entry 7158983

Structure parameters

• Formula: C20 H16 N2 O
• Calculated formula: C20 H16 N2 O
• SMILES: O=Cc1n(ccn1)Cc1c(cccc1)C#Cc1c(cccc1)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: 7.6764 ± 0.0015 Å
• b: 10.42 ± 0.002 Å
• c: 10.633 ± 0.002 Å
• α: 96.896 ± 0.006°
• β: 102.772 ± 0.005°
• γ: 106.607 ± 0.005°
• Cell volume: 779.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No