Information card for entry 2022151

Structure parameters

• Chemical name: 1-Benzyl-3-hydroxy-3-[2-oxo-2-(pyridin-4-yl)ethyl]indolin-2-one
• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: N1(C(=O)C(O)(c2ccccc12)CC(=O)c1ccncc1)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: 7.8838 ± 0.0005 Å
• b: 10.1766 ± 0.0008 Å
• c: 11.8719 ± 0.0009 Å
• α: 87.554 ± 0.003°
• β: 75.996 ± 0.002°
• γ: 69.428 ± 0.002°
• Cell volume: 864.3 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes