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Information card for entry 2104159
Preview
| Coordinates | 2104159.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C5 H10 N2 O3 |
|---|---|
| Calculated formula | C5 H10 N2 O3 |
| SMILES | C(=O)([C@H](CCC(=O)N)[NH3+])[O-] |
| Title of publication | High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa |
| Authors of publication | Lozano-Casal, P.; Allan, D. R.; Parsons, S. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 4 |
| Pages of publication | 466 - 475 |
| a | 16.023 ± 0.003 Å |
| b | 7.7678 ± 0.0018 Å |
| c | 5.1004 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 634.8 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1548 |
| Residual factor for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections | 0.2631 |
| Weighted residual factors for significantly intense reflections | 0.2355 |
| Weighted residual factors for all reflections included in the refinement | 0.2631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0463 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.