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Information card for entry 2200718
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| Coordinates | 2200718.cif |
|---|---|
| Structure factors | 2200718.hkl |
| Original IUCr paper | HTML |
| Chemical name | (R/S)-3-(3-Methyl-2-butylamino)-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide hydrate |
|---|---|
| Formula | C11 H18 N4 O3 S |
| Calculated formula | C11 H18 N4 O3 S |
| SMILES | S1(=O)(=O)N=C(Nc2ccncc12)NC(C)C(C)C.O |
| Title of publication | (<i>R</i>/<i>S</i>)-3-(3-Methyl-2-butylamino)-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide monohydrate |
| Authors of publication | Dupont, Léon; De Tullio, Pascal; Tinant, Bernard; Pirotte, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 11 |
| Pages of publication | o1050 - o1051 |
| a | 26.198 ± 0.005 Å |
| b | 26.198 ± 0.005 Å |
| c | 11.024 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6552 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.2508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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