Information card for entry 2023042

Structure parameters

• Common name: (<i>S</i>)-8-(Iodomethyl)-1-tosyl-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium iodide
• Chemical name: (<i>S</i>)-8-(Iodomethyl)-1-4-(methylbenzenesulfonyl)-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium iodide
• Formula: C15 H21 I2 N3 O2 S
• Calculated formula: C15 H21 I2 N3 O2 S
• 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: 6.6117 ± 0.0002 Å
• b: 10.1482 ± 0.0002 Å
• c: 28.1444 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1888.4 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes