Information card for entry 2022703

Structure parameters

• Chemical name: 6-Amino-4,5-dihydropyridin-2(3<i>H</i>)-one
• Formula: C5 H8 N2 O
• Calculated formula: C5 H8 N2 O
• Title of publication: Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding.
• Authors of publication: Aristov, Michael M.; Geng, Han; Harris, James W.; Berry, John F.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 133 - 141
• a: 6.3296 ± 0.0019 Å
• b: 7.0222 ± 0.0019 Å
• c: 7.351 ± 0.002 Å
• α: 84.975 ± 0.013°
• β: 71.693 ± 0.013°
• γ: 63.889 ± 0.012°
• Cell volume: 278.05 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.055
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes