Information card for entry 2022702

Structure parameters

• Chemical name: 5-Amino-3,4-dihydro-2<i>H</i>-pyrrol-2-one
• Formula: C4 H6 N2 O
• Calculated formula: C4 H6 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: 7.3685 ± 0.0005 Å
• b: 8.0074 ± 0.0007 Å
• c: 8.4211 ± 0.0009 Å
• α: 90°
• β: 115.741 ± 0.005°
• γ: 90°
• Cell volume: 447.56 ± 0.07 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0386
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes