Information card for entry 2022155

Structure parameters

• Chemical name: (<i>E</i>)-1-Benzyl-3-[2-oxo-2-(pyridin-4-yl)ethylidene]indolin-2-one
• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: N1(C(=O)C(=C\C(=O)c2ccncc2)\c2ccccc12)Cc1ccccc1
• Title of publication: Synthesis of <i>N</i>-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to <i>N</i>-substituted (<i>E</i>)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products
• Authors of publication: Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 433 - 445
• a: 7.3457 ± 0.0006 Å
• b: 18.0675 ± 0.0016 Å
• c: 13.1813 ± 0.0013 Å
• α: 90°
• β: 105.994 ± 0.003°
• γ: 90°
• Cell volume: 1681.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes