Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242471
Preview
| Coordinates | 2242471.cif |
|---|---|
| Structure factors | 2242471.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (RS)-alpha-methylbenzylammonium 2-chloro-4-nitro-benzoate |
|---|---|
| Chemical name | (<i>RS</i>)-1-Phenylethan-1-aminium 2-chloro-4-nitrobenzoate |
| Formula | C15 H15 Cl N2 O4 |
| Calculated formula | C15 H15 Cl N2 O4 |
| SMILES | c1ccc(cc1)C(C)[NH3+].c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-] |
| Title of publication | An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts |
| Authors of publication | Blignaut, Jacques; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 580 - 586 |
| a | 15.5817 ± 0.0007 Å |
| b | 6.3914 ± 0.0003 Å |
| c | 31.3238 ± 0.0014 Å |
| α | 90° |
| β | 100.998 ± 0.002° |
| γ | 90° |
| Cell volume | 3062.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242471.cif 2242471.hkl |
| 207561 | 2018-04-30 | cif/ hkl/ Adding structures of 2242469, 2242470, 2242471, 2242472, 2242473, 2242474, 2242475 via cif-deposit CGI script. |
2242471.cif 2242471.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.