Information card for entry 2022226

Structure parameters

• Common name: (<i>E</i>)-3-Acetyl-4-(4-bromostyryl)-2-methylquinoline
• Chemical name: (<i>E</i>)-3-Acetyl-4-[2-(4-bromophenyl)ethenyl]-2-methylquinoline
• Formula: C20 H16 Br N O
• Calculated formula: C20 H16 Br N O
• SMILES: n1c(c(c(c2ccccc12)/C=C/c1ccc(Br)cc1)C(=O)C)C
• Title of publication: 4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry
• Authors of publication: Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• a: 8.0849 ± 0.0003 Å
• b: 6.6692 ± 0.0002 Å
• c: 31.1063 ± 0.001 Å
• α: 90°
• β: 95.005 ± 0.001°
• γ: 90°
• Cell volume: 1670.85 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes