Information card for entry 2020553

Structure parameters

• Chemical name: 3-Acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate
• Formula: C23 H21 N O3
• Calculated formula: C23 H21 N O3
• SMILES: n1c(c(c(c2cc(cc(c12)CC=C)C)OC(=O)C)C(=O)C)c1ccccc1
• Title of publication: Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2<i>RS</i>)-2,8-dimethyl-4-phenyl-1,2-dihydro-6<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinolin-6-one
• Authors of publication: Luque, Adriana L.; Sanabria, Carlos M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 9.0386 ± 0.0009 Å
• b: 8.2036 ± 0.0008 Å
• c: 25.119 ± 0.003 Å
• α: 90°
• β: 96.385 ± 0.01°
• γ: 90°
• Cell volume: 1851 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1247
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes