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Information card for entry 2242731
Preview
| Coordinates | 2242731.cif |
|---|---|
| Structure factors | 2242731.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-nitrobenzoate <i>tert</i>-butyl(2-hydroxyethyl)azanium |
|---|---|
| Formula | C13 H21 N3 O5 |
| Calculated formula | C13 H21 N3 O5 |
| SMILES | [O-]C(=O)c1c(N)cc(N(=O)=O)cc1.OCC[NH2+]C(C)(C)C |
| Title of publication | Crystal structures of the 1:1 salts of 2-amino-4-nitrobenzoate with each of (2-hydroxyethyl)dimethylazanium, <i>tert</i>-butyl(2-hydroxyethyl)azanium and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium |
| Authors of publication | Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1735 - 1740 |
| a | 21.1138 ± 0.0005 Å |
| b | 12.3635 ± 0.0005 Å |
| c | 13.1909 ± 0.0004 Å |
| α | 90° |
| β | 120.627 ± 0.002° |
| γ | 90° |
| Cell volume | 2963.02 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0834 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211893 (current) | 2018-11-10 | cif/ hkl/ Adding structures of 2242730, 2242731, 2242732 via cif-deposit CGI script. |
2242731.cif 2242731.hkl |
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Users of the data should acknowledge the original authors of the
structural data.