Information card for entry 7053560

Structure parameters

• Common name: (E)-5-(4-Methylpyridin-2-yl)-2-phenyl-3-(phenylimino)-1,2,5- oxadiazinan-4-one
• Chemical name: (E)-5-(4-Methylpyridin-2-yl)-2-phenyl-3-(phenylimino)-1,2,5-oxadiazinan-4-one
• Formula: C21 H18 N4 O2
• Calculated formula: C21 H18 N4 O2
• Title of publication: Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations
• Authors of publication: Trzewik, Bartosz; Seidler, Tomasz; Brocławik, Ewa; Stadnicka, Katarzyna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2220
• a: 10.3512 ± 0.0003 Å
• b: 10.5145 ± 0.0003 Å
• c: 10.8469 ± 0.0004 Å
• α: 116.607 ± 0.002°
• β: 115.147 ± 0.002°
• γ: 94.549 ± 0.002°
• Cell volume: 900.91 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No