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Information card for entry 2105248
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| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H19 N O4 |
|---|---|
| Calculated formula | C16 H19 N O4 |
| SMILES | Oc1ccc(cc1)CC[NH3+].OC(c1ccccc1)C(=O)[O-] |
| Title of publication | 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation |
| Authors of publication | Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 453 - 464 |
| a | 6.4446 ± 0.0003 Å |
| b | 10.1143 ± 0.0005 Å |
| c | 12.2128 ± 0.0006 Å |
| α | 91.239 ± 0.004° |
| β | 99.455 ± 0.004° |
| γ | 96.794 ± 0.004° |
| Cell volume | 779.05 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1297 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.