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Information card for entry 2203553
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| Coordinates | 2203553.cif |
|---|---|
| Structure factors | 2203553.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(p-Anisyl)-2-carboxyethanaminium p-toluenesulfonate |
|---|---|
| Formula | C17 H21 N O6 S |
| Calculated formula | C17 H21 N O6 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.O=C(O)CC([NH3+])c1ccc(OC)cc1 |
| Title of publication | 1-(<i>p</i>-Anisyl)-2-carboxyethanaminium <i>p</i>-toluenesulfonate |
| Authors of publication | Lo, Kong Mun; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o850 - o851 |
| a | 8.095 ± 0.002 Å |
| b | 6.448 ± 0.002 Å |
| c | 34.733 ± 0.003 Å |
| α | 90° |
| β | 96.43 ± 0.02° |
| γ | 90° |
| Cell volume | 1801.5 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.098 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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