Information card for entry 7159061

Structure parameters

• Formula: C19 H14 N2 O3
• Calculated formula: C19 H14 N2 O3
• SMILES: O=C1N(C(=O)C(=C1C#N)c1ccc(cc1)C)c1ccc(OC)cc1
• Title of publication: Metal-free, I₂-promoted direct synthesis of 2-cyano-substituted maleimides <i>via</i> a unique 3,3-dicyano-2-arylacrylic acid intermediate.
• Authors of publication: Sarkar, Prabhat; Saha, Pinaki; Ghosh, Prasanta; Mukhopadhyay, Chhanda
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 789 - 796
• a: 13.321 ± 0.002 Å
• b: 6.8496 ± 0.0011 Å
• c: 18.783 ± 0.003 Å
• α: 90°
• β: 110.77°
• γ: 90°
• Cell volume: 1602.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No