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Information card for entry 2242473
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| Coordinates | 2242473.cif |
|---|---|
| Structure factors | 2242473.hkl |
| Original paper (by DOI) | HTML |
| Common name | (S)-1-cyclohexylethylammonium 2-chloro-4-nitrobenzoate |
|---|---|
| Chemical name | (<i>S</i>)-1-Cyclohexylethan-1-aminium 2-chloro-4-nitrobenzoate |
| Formula | C15 H21 Cl N2 O4 |
| Calculated formula | C15 H21 Cl N2 O4 |
| SMILES | C1(CCCCC1)[C@H](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 | 16.228 ± 0.0015 Å |
| b | 6.4392 ± 0.0005 Å |
| c | 15.5937 ± 0.0015 Å |
| α | 90° |
| β | 104.289 ± 0.004° |
| γ | 90° |
| Cell volume | 1579.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207561 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242469, 2242470, 2242471, 2242472, 2242473, 2242474, 2242475 via cif-deposit CGI script. |
2242473.cif 2242473.hkl |
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Users of the data should acknowledge the original authors of the
structural data.