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Information card for entry 2311540
Preview
| Coordinates | 2311540.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Buthalital (Bayinal, Baytinal, Thialbutal, Transithal, Ulbreval) |
|---|---|
| Chemical name | 5-(2-Methylpropyl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione |
| Formula | C11 H16 N2 O2 S |
| Calculated formula | C11 H16 N2 O2 S |
| SMILES | S=C1NC(=O)C(C(=O)N1)(CC=C)CC(C)C |
| Title of publication | Buthalital and methitural - 5,5-substituted derivatives of 2-thio-barbituric acid forming the same type of hydrogen-bonded chain. |
| Authors of publication | Gelbrich, Thomas; Griesser, Ulrich J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1908 - 1912 |
| a | 8.7271 ± 0.0006 Å |
| b | 11.6521 ± 0.0004 Å |
| c | 12.54 ± 0.0008 Å |
| α | 90° |
| β | 96.539 ± 0.002° |
| γ | 90° |
| Cell volume | 1266.88 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311540.cif |
| 245967 | 2019-12-25 | cif/ Adding structures of 2311540, 2311541 via cif-deposit CGI script. |
2311540.cif |
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Users of the data should acknowledge the original authors of the
structural data.