Information card for entry 7239877

Structure parameters

• Chemical name: (NZ)-N-[(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)methylidene]-N- oxidoanilinium
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• Title of publication: Diastereoselective synthesis of atropisomeric pyrazolyl pyrrolo[3,4-d]isoxazolidines via pyrazolyl nitrone cycloaddition to facially divergent maleimides: intensive NMR and DFT studies
• Authors of publication: Said, Awad I.; El-Emary, Talaat I.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 845 - 850
• a: 9.1084 ± 0.0008 Å
• b: 10.8314 ± 0.0009 Å
• c: 17.2226 ± 0.0014 Å
• α: 90°
• β: 94.06 ± 0.003°
• γ: 90°
• Cell volume: 1694.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No