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Information card for entry 7053757
Preview
| Coordinates | 7053757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Gabapentin |
|---|---|
| Formula | C9 H17 N O2 |
| Calculated formula | C9 H17 N O2 |
| SMILES | C1(CCCCC1)(CC(=O)[O-])C[NH3+] |
| Title of publication | Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state |
| Authors of publication | Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia; Polito, Marco; Brescello, Roberto; Cotarca, Livius; Duarte, M. Teresa; André, Vânia; Piedade, M. Fátima M. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1788 |
| a | 30.582 ± 0.009 Å |
| b | 5.932 ± 0.003 Å |
| c | 10.915 ± 0.003 Å |
| α | 90° |
| β | 108.31 ± 0.02° |
| γ | 90° |
| Cell volume | 1879.9 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053757.cif |
| 180091 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37. |
7053757.cif |
| 96608 | 2014-01-29 | cif/ Adding structures of 7053755, 7053756, 7053757 via cif-deposit CGI script. |
7053757.cif |
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Users of the data should acknowledge the original authors of the
structural data.