Information card for entry 7157441

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: O=C1Nc2ccccc2/C(=C\C(=O)c2ccccc2)N1c1ccccc1
• Title of publication: Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate.
• Authors of publication: Arcadi, Antonio; Aschi, Massimiliano; Chiarini, Marco; Marinelli, Fabio; Marsicano, Vincenzo; Portalone, Gustavo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3177 - 3189
• a: 5.6311 ± 0.0005 Å
• b: 16.1768 ± 0.0013 Å
• c: 18.5883 ± 0.0014 Å
• α: 90°
• β: 90.132 ± 0.007°
• γ: 90°
• Cell volume: 1693.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No