Information card for entry 2023041

Structure parameters

• 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
• 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 ų
• 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