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Information card for entry 2242201
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| Coordinates | 2242201.cif |
|---|---|
| Structure factors | 2242201.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Benzoic acid–<i>L</i>-proline (1/1) |
|---|---|
| Chemical name | Benzoic acid–pyrrolidin-1-ium-2-carboxylate (1/1) |
| Formula | C12 H15 N O4 |
| Calculated formula | C12 H15 N O4 |
| SMILES | [O-]C(=O)[C@H]1[NH2+]CCC1.O=C(O)c1ccccc1 |
| Title of publication | Hydrogen-bonded co-crystal structure of benzoic acid and zwitterionic <small>L</small>-proline |
| Authors of publication | Chesna, Aaron M.; Cox, Jordan M.; Basso, Sanjukta; Benedict, Jason B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 369 - 371 |
| a | 5.6993 ± 0.0007 Å |
| b | 12.0762 ± 0.0013 Å |
| c | 16.6839 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1148.3 ± 0.2 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242201.cif 2242201.hkl |
| 199169 | 2017-07-25 | cif/ hkl/ Adding structures of 2242201 via cif-deposit CGI script. |
2242201.cif 2242201.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.