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Information card for entry 2023000
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| Coordinates | 2023000.cif |
|---|---|
| Structure factors | 2023000.hkl |
| Original IUCr paper | HTML |
| Common name | Piperonal, thiosemicarbazone |
|---|---|
| Chemical name | {[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methylidene]amino}thiourea |
| Formula | C9 H9 N3 O2 S |
| Calculated formula | C9 H9 N3 O2 S |
| SMILES | NC(=S)N/N=C/c1cc2OCOc2cc1 |
| Title of publication | {[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methyl-idene]amino}thio-urea. |
| Authors of publication | Mesto, Ernesto; Okio, Coco K. Y. A.; Lemus, Maria Alejandra; Schingaro, Emanuela |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 125 - 127 |
| a | 7.1189 ± 0.0002 Å |
| b | 10.9687 ± 0.0002 Å |
| c | 13.0678 ± 0.0003 Å |
| α | 90° |
| β | 100.426 ± 0.002° |
| γ | 90° |
| Cell volume | 1003.55 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9525 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290325 (current) | 2024-03-05 | cif/ Updating files of 2023000 Original log message: Adding full bibliography for 2023000.cif. |
2023000.cif 2023000.hkl |
| 289009 | 2024-01-10 | cif/ hkl/ Adding structures of 2023000 via cif-deposit CGI script. |
2023000.cif 2023000.hkl |
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Users of the data should acknowledge the original authors of the
structural data.