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Information card for entry 2244083
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| Coordinates | 2244083.cif |
|---|---|
| Structure factors | 2244083.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(<i>tert</i>-Butylamino)-3-(2,4,6-trimethylphenyl)propan-2-ol hemihydrate |
|---|---|
| Formula | C32 H56 N2 O3 |
| Calculated formula | C32 H56 N2 O3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-(<i>tert</i>-butylamino)-3-mesitylpropan-2-ol hemihydrate |
| Authors of publication | Khalilov, Ali N.; Khrustalev, Victor N.; Tereshina, Tatiana A.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| Pages of publication | 525 - 529 |
| a | 13.06508 ± 0.00016 Å |
| b | 5.81242 ± 0.00006 Å |
| c | 41.7384 ± 0.0005 Å |
| α | 90° |
| β | 93.3315 ± 0.0011° |
| γ | 90° |
| Cell volume | 3164.25 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274830 (current) | 2022-05-03 | cif/ hkl/ Adding structures of 2244083 via cif-deposit CGI script. |
2244083.cif 2244083.hkl |
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Users of the data should acknowledge the original authors of the
structural data.