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Information card for entry 1548678
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| Coordinates | 1548678.cif |
|---|---|
| Structure factors | 1548678.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate |
|---|---|
| Formula | C11 H19 N O7 S |
| Calculated formula | C11 H19 N O7 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)[O-].C(=O)([C@H]([C@@H](C)O)[NH3+])O.O |
| Title of publication | 1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate |
| Authors of publication | Prabu, P.; Thiruvalluvar, A.; Ramachandra Raja, C. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x171848 |
| a | 8.0762 ± 0.0004 Å |
| b | 6.2486 ± 0.0004 Å |
| c | 14.5096 ± 0.001 Å |
| α | 90° |
| β | 92.161 ± 0.002° |
| γ | 90° |
| Cell volume | 731.71 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205186 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548678 via cif-deposit CGI script. |
1548678.cif 1548678.hkl |
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Users of the data should acknowledge the original authors of the
structural data.