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Information card for entry 2022801
Preview
| Coordinates | 2022801.cif |
|---|---|
| Structure factors | 2022801.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>R</i>,<i>R</i>)-4-Bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1<i>H</i>-pyrrole |
|---|---|
| Formula | C26 H24 Br2 N4 O8 S2 |
| Calculated formula | C26 H24 Br2 N4 O8 S2 |
| SMILES | Brc1cn(c(c1)C[C@H]([C@@H](CN(=O)=O)c1cc(Br)cn1S(=O)(=O)c1ccc(cc1)C)N(=O)=O)S(=O)(=O)c1ccc(cc1)C.Brc1cn(c(c1)C[C@@H]([C@H](CN(=O)=O)c1cc(Br)cn1S(=O)(=O)c1ccc(cc1)C)N(=O)=O)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Structure of (R,R)-4-bromo-2-{4-[4-bromo-1-(4-toluenesulfonyl)-1H-pyrrol-2-yl]-1,3-dinitrobutan-2-yl}-1-(4-toluenesulfonyl)-1H-pyrrole, another ostensible by-product in the synthesis of geminal-dimethyl hydrodipyrrins |
| Authors of publication | Sample, Harry C.; Twamley, Brendan; Senge, Mathias O. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| a | 13.9764 ± 0.0007 Å |
| b | 17.8228 ± 0.0009 Å |
| c | 23.059 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5744 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284701 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2022801 via cif-deposit CGI script. |
2022801.cif 2022801.hkl |
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