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Information card for entry 2022997
Preview
| Coordinates | 2022997.cif |
|---|---|
| Structure factors | 2022997.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4a<i>R</i>,8a<i>R</i>)-3-Phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-<i>b</i>]thiazol-9-ium bromide |
|---|---|
| Formula | C15 H17 Br N2 S |
| Calculated formula | C15 H17 Br N2 S |
| SMILES | [Br-].S1C2N([C@@H]3CCCC[C@H]3[NH+]=2)C(c2ccccc2)=C1 |
| Title of publication | X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis |
| Authors of publication | Savin, J. Alejandro; Ávila-Ortíz, C. Gabriela; Leyva-Ramírez, Marco Antonio; Juaristi, Eusebio |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 15 - 20 |
| a | 7.9846 ± 0.0006 Å |
| b | 9.1982 ± 0.0006 Å |
| c | 19.3636 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1422.14 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288698 (current) | 2024-01-05 | cif/ hkl/ Adding structures of 2022997 via cif-deposit CGI script. |
2022997.cif 2022997.hkl |
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Users of the data should acknowledge the original authors of the
structural data.