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Information card for entry 2204250
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| Coordinates | 2204250.cif |
|---|---|
| Structure factors | 2204250.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-tert-Butyl-2-(N,N-dimethylaminocarbonylthio)isophthalaldehyde |
|---|---|
| Formula | C15 H19 N O3 S |
| Calculated formula | C15 H19 N O3 S |
| SMILES | S(c1c(cc(cc1C=O)C(C)(C)C)C=O)C(=O)N(C)C |
| Title of publication | 5-<i>tert</i>-Butyl-2-(<i>N</i>,<i>N</i>-dimethylaminocarbonylthio)isophthalaldehyde |
| Authors of publication | McKenzie, Christine, J.; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 9 |
| Pages of publication | o1525 - o1526 |
| a | 8.583 ± 0.0002 Å |
| b | 18.5242 ± 0.0004 Å |
| c | 9.3889 ± 0.0002 Å |
| α | 90° |
| β | 93.359 ± 0.001° |
| γ | 90° |
| Cell volume | 1490.21 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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