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Information card for entry 7241618
Preview
| Coordinates | 7241618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 Cl N O5 |
|---|---|
| Calculated formula | C18 H20 Cl N O5 |
| SMILES | Clc1ccc(cc1)C(CC(=O)O)C[NH3+].O(c1ccccc1)CC(=O)[O-] |
| Title of publication | Multicomponent crystals of baclofen with acids and bases—conformational flexibility and synthon versatility |
| Authors of publication | Malapile, Ramokone Junia; Nyamayaro, Kudzanai; Nassimbeni, Luigi R.; Báthori, Nikoletta B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 91 - 99 |
| a | 6.9834 ± 0.0014 Å |
| b | 7.8322 ± 0.0016 Å |
| c | 16.383 ± 0.003 Å |
| α | 79.08 ± 0.03° |
| β | 86.83 ± 0.03° |
| γ | 83.81 ± 0.03° |
| Cell volume | 874.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241618.cif |
| 261598 | 2021-02-05 | cif/ Updating files of 7241617, 7241618, 7241619, 7241620, 7241621, 7241622, 7241623 Original log message: Adding full bibliography for 7241617--7241623.cif. |
7241618.cif |
| 259327 | 2020-11-29 | cif/ Adding structures of 7241617, 7241618, 7241619, 7241620, 7241621, 7241622, 7241623 via cif-deposit CGI script. |
7241618.cif |
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Users of the data should acknowledge the original authors of the
structural data.