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Information card for entry 1557050
Preview
| Coordinates | 1557050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H32 N2 O4 |
|---|---|
| Calculated formula | C15 H32 N2 O4 |
| SMILES | O=C(N[C@@H](CC(C)C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.OC(C)C |
| Title of publication | Solvent Site Preferences in the Crystal Structures of L-Leucyl-L-leucine Alcohol (1:1) Complexes |
| Authors of publication | Gorbitz, Carl Henrik |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1998 |
| Journal volume | 52 |
| Pages of publication | 1343 - 1352 |
| a | 8.7343 ± 0.0002 Å |
| b | 23.998 ± 0.0005 Å |
| c | 9.448 ± 0.0002 Å |
| α | 90° |
| β | 115.267 ± 0.001° |
| γ | 90° |
| Cell volume | 1790.89 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.12 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections | 0.1702 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Goodness-of-fit parameter for all reflections | 0.977 |
| Goodness-of-fit parameter for significantly intense reflections | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246869 (current) | 2020-01-15 | cif/ Adding structures of 1557050 via cif-deposit CGI script. |
1557050.cif |
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Users of the data should acknowledge the original authors of the
structural data.