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Information card for entry 2243944
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| Coordinates | 2243944.cif |
|---|---|
| Structure factors | 2243944.hkl |
| Original IUCr paper | HTML |
| Common name | (<i>R</i>)-Baclofen |
|---|---|
| Chemical name | (<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid |
| Formula | C10 H12 Cl N O2 |
| Calculated formula | C10 H12 Cl N O2 |
| SMILES | Clc1ccc([C@@H](CC(=O)[O-])C[NH3+])cc1 |
| Title of publication | (<i>R</i>)-Baclofen [(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid] |
| Authors of publication | Belov, Feodor; Villinger, Alexander; von Langermann, Jan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 33 - 35 |
| a | 6.8913 ± 0.0005 Å |
| b | 7.6898 ± 0.0005 Å |
| c | 19.7527 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1046.75 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272814 (current) | 2022-02-06 | cif/ Updating files of 2243944 Original log message: Adding full bibliography for 2243944.cif. |
2243944.cif 2243944.hkl |
| 271434 | 2021-12-15 | cif/ hkl/ Adding structures of 2243944 via cif-deposit CGI script. |
2243944.cif 2243944.hkl |
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Users of the data should acknowledge the original authors of the
structural data.