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Information card for entry 2022016
Preview
| Coordinates | 2022016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H14 N2 O2 S |
|---|---|
| Calculated formula | C9 H14 N2 O2 S |
| SMILES | S=C1NC(=C(C(N1)C)C(=O)OCC)C |
| Title of publication | TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data |
| Authors of publication | Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 7.2934 ± 0.0002 Å |
| b | 7.8145 ± 0.0002 Å |
| c | 10.2181 ± 0.0003 Å |
| α | 87.055 ± 0.001° |
| β | 70.569 ± 0.001° |
| γ | 72.898 ± 0.001° |
| Cell volume | 524.22 ± 0.03 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.019 |
| Weighted residual factors for all reflections included in the refinement | 0.019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0767 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022016.cif |
| 250595 | 2020-04-10 | cif/ Adding structures of 2022016 via cif-deposit CGI script. |
2022016.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.