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Information card for entry 7222244
Preview
| Coordinates | 7222244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 Cl N O6 |
|---|---|
| Calculated formula | C14 H16 Cl N O6 |
| SMILES | Clc1ccc(cc1)[C@H](CC(=O)O)C[NH3+].O=C(/C=C\C(=O)[O-])O |
| Title of publication | Are gamma amino acids promising tools of crystal engineering? ‒ Multicomponent crystals of baclofen |
| Authors of publication | Báthori, Nikoletta B.; Kilinkissa, Ornella E. Y. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 43 |
| Pages of publication | 8264 |
| a | 5.7206 ± 0.0011 Å |
| b | 13.677 ± 0.003 Å |
| c | 9.6377 ± 0.0019 Å |
| α | 90° |
| β | 106.78 ± 0.03° |
| γ | 90° |
| Cell volume | 722 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222244.cif |
| 171060 | 2015-12-09 | cif/ Updating files of 7222242, 7222243, 7222244, 7222245, 7222246, 7222247 Original log message: Adding full bibliography for 7222242--7222247.cif. |
7222244.cif |
| 158203 | 2015-09-22 | cif/ Adding structures of 7222242, 7222243, 7222244, 7222245, 7222246, 7222247 via cif-deposit CGI script. |
7222244.cif |
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Users of the data should acknowledge the original authors of the
structural data.