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Information card for entry 2022513
Preview
| Coordinates | 2022513.cif |
|---|---|
| Structure factors | 2022513.hkl |
| Original IUCr paper | HTML |
| Common name | Glutamic acid–pyroglutamic acid–water (1/1/1) |
|---|---|
| Chemical name | 2-Aminopentanedioic acid–5-oxopyrrolidine-2-carboxylic acid–water (1/1/1) |
| Formula | C10 H18 N2 O8 |
| Calculated formula | C10 H18 N2 O8 |
| SMILES | O=C(O)[C@@H]1NC(=O)CC1.O=C([O-])[C@H]([NH3+])CCC(=O)O.O |
| Title of publication | Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis |
| Authors of publication | Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 5.1153 ± 0.0003 Å |
| b | 7.1849 ± 0.0004 Å |
| c | 18.4639 ± 0.0009 Å |
| α | 90° |
| β | 96.817 ± 0.002° |
| γ | 90° |
| Cell volume | 673.8 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272038 (current) | 2022-01-14 | cif/ hkl/ Adding structures of 2022512, 2022513 via cif-deposit CGI script. |
2022513.cif 2022513.hkl |
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Users of the data should acknowledge the original authors of the
structural data.