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Information card for entry 2022702
Preview
Coordinates | 2022702.cif |
---|---|
Structure factors | 2022702.hkl |
Original IUCr paper | HTML |
Chemical name | 5-Amino-3,4-dihydro-2<i>H</i>-pyrrol-2-one |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
283572 (current) | 2023-05-06 | cif/ Updating files of 2022700, 2022701, 2022702, 2022703, 2022704 Original log message: Adding full bibliography for 2022700--2022704.cif. |
2022702.cif 2022702.hkl |
281907 | 2023-03-16 | cif/ hkl/ Adding structures of 2022700, 2022701, 2022702, 2022703, 2022704 via cif-deposit CGI script. |
2022702.cif 2022702.hkl |
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Users of the data should acknowledge the original authors of the
structural data.