Information card for entry 2022231

Structure parameters

• Chemical name: (E)-3-benzoyl-2-methyl-4-(3-methylstyryl)quinoline
• Formula: C26 H21 N O
• Calculated formula: C26 H21 N O
• SMILES: n1c(c(c(c2ccccc12)/C=C/c1cc(ccc1)C)C(=O)c1ccccc1)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: 13.273 ± 0.0016 Å
• b: 14.8012 ± 0.0016 Å
• c: 20.137 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3956 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No