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Information card for entry 2023041
Preview
| Coordinates | 2023041.cif |
|---|---|
| Structure factors | 2023041.hkl |
| Original IUCr paper | HTML |
| Common name | (<i>S</i>)-8-{[(<i>tert</i>-Butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium triflate |
|---|---|
| Chemical name | (<i>S</i>)-8-{[(<i>tert</i>-Butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium trifluoromethanesulfonate |
| Formula | C28 H46 F3 N3 O7 S2 Si |
| Calculated formula | C28 H46 F3 N3 O7 S2 Si |
| SMILES | C12=[NH+][C@@H](CCN1CCCN2S(=O)(=O)c1c(c2c(c(c1C)C)OC(C2)(C)C)C)CO[Si](C)(C)C(C)(C)C.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | Crystal structures of sulfonamide protected bicyclic guanidines: (<i>S</i>)-8-{[(<i>tert</i>-butyl-dimethyl-sil-yl)-oxy]meth-yl}-1-[(2,2,4,6,7-penta-methyl-2,3-di-hydro-benzo-furan-5-yl)sulfon-yl]-1,3,4,6,7,8-hexa-hydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium tri-fluoro-methane-sulfonate and (<i>S</i>)-8-(iodo-meth-yl)-1-tosyl-1,3,4,6,7,8-hexa-hydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium iodide. |
| Authors of publication | Alaboosh, Jamal M. H.; Hill, Steven P.; Kariuki, Benson M.; Redman, James E. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 305 - 309 |
| a | 8.5784 ± 0.0003 Å |
| b | 14.4797 ± 0.0005 Å |
| c | 13.6961 ± 0.0005 Å |
| α | 90° |
| β | 96.052 ± 0.004° |
| γ | 90° |
| Cell volume | 1691.75 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291124 (current) | 2024-04-06 | cif/ Updating files of 2023041, 2023042 Original log message: Adding full bibliography for 2023041--2023042.cif. |
2023041.cif 2023041.hkl |
| 289909 | 2024-02-21 | cif/ hkl/ Adding structures of 2023041, 2023042 via cif-deposit CGI script. |
2023041.cif 2023041.hkl |
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Users of the data should acknowledge the original authors of the
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