Information card for entry 7157442

Structure parameters

• Formula: C23 H18 N2 O2
• Calculated formula: C23 H18 N2 O2
• 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: 19.7918 ± 0.0006 Å
• b: 8.177 ± 0.0002 Å
• c: 24.1081 ± 0.0007 Å
• α: 90°
• β: 107.785 ± 0.003°
• γ: 90°
• Cell volume: 3715.14 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.710689 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No