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Information card for entry 7222246
Preview
| Coordinates | 7222246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 Cl N O4 |
|---|---|
| Calculated formula | C18 H20 Cl N O4 |
| SMILES | Clc1ccc(C(C[NH3+])CC(=O)[O-])cc1.O=C(O)c1ccc(cc1)C |
| 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 | 6.1768 ± 0.0012 Å |
| b | 7.5101 ± 0.0015 Å |
| c | 19.092 ± 0.004 Å |
| α | 79.43 ± 0.03° |
| β | 82.9 ± 0.03° |
| γ | 84.25 ± 0.03° |
| Cell volume | 861.2 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
7222246.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. |
7222246.cif |
| 158203 | 2015-09-22 | cif/ Adding structures of 7222242, 7222243, 7222244, 7222245, 7222246, 7222247 via cif-deposit CGI script. |
7222246.cif |
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Users of the data should acknowledge the original authors of the
structural data.