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Information card for entry 2011236
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| Coordinates | 2011236.cif |
|---|---|
| Structure factors | 2011236.hkl |
| Original IUCr paper | HTML |
| Chemical name | O-Isopropyl N-(2-furoyl)thiocarbamate |
|---|---|
| Formula | C9 H11 N O3 S |
| Calculated formula | C9 H11 N O3 S |
| SMILES | CC(OC(=S)NC(=O)c1ccco1)C |
| Title of publication | <i>O</i>-Isopropyl <i>N</i>-(2-furoyl)thiocarbamate |
| Authors of publication | Morales, Angel Dago; Novoa de Armas, Héctor; Blaton, Norbert M.; Peeters, Oswald M.; De Ranter, Camiel J.; Márquez, Heidy; Hernández, Ramón Pomés |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 8 |
| Pages of publication | 1042 - 1043 |
| a | 7.679 ± 0.004 Å |
| b | 7.004 ± 0.005 Å |
| c | 10.372 ± 0.005 Å |
| α | 90° |
| β | 107.43 ± 0.04° |
| γ | 90° |
| Cell volume | 532.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.169 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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