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Information card for entry 2022169
Preview
| Coordinates | 2022169.cif |
|---|---|
| Structure factors | 2022169.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-<i>N</i>-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium chloride |
|---|---|
| Formula | C13 H22 Cl N O2 |
| Calculated formula | C13 H22 Cl N O2 |
| SMILES | C([C@H](C)[NH2+]CCOc1c(cccc1C)C)O.[Cl-] |
| Title of publication | The conformational analyses of 2-amino-<i>N</i>-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments |
| Authors of publication | Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| a | 7.0226 ± 0.0001 Å |
| b | 7.9585 ± 0.0001 Å |
| c | 12.5188 ± 0.0001 Å |
| α | 90° |
| β | 103.645 ± 0.001° |
| γ | 90° |
| Cell volume | 679.92 ± 0.014 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0222 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253532 (current) | 2020-06-28 | cif/ hkl/ Adding structures of 2022167, 2022168, 2022169, 2022170 via cif-deposit CGI script. |
2022169.cif 2022169.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.