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Information card for entry 2106651
Preview
| Coordinates | 2106651.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide |
|---|---|
| Formula | C14 H22 N2 O |
| Calculated formula | C14 H22 N2 O |
| SMILES | N(CC(=O)Nc1c(cccc1C)C)(CC)CC |
| Title of publication | Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues |
| Authors of publication | Gryl, Marlena |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 392 - 405 |
| a | 12.8666 ± 0.0001 Å |
| b | 13.6966 ± 0.0001 Å |
| c | 16.2049 ± 0.0001 Å |
| α | 90° |
| β | 100.686 ± 0.001° |
| γ | 90° |
| Cell volume | 2806.24 ± 0.04 Å3 |
| Cell temperature | 112 ± 4 K |
| Ambient diffraction temperature | 112 ± 4 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2106651.cif |
| 152532 | 2015-07-25 | cif/ hkl/ Adding structures of 2106651 via cif-deposit CGI script. |
2106651.cif |
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Users of the data should acknowledge the original authors of the
structural data.