Information card for entry 2224845

Structure parameters

• Common name: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3- (4-methylphenylsulfonyloxy)tropan-8-ium chloride
• Chemical name: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-tosyloxytropan-8-ium chloride
• Formula: C15 H22 Cl N O4 S
• Calculated formula: C15 H22 Cl N O4 S
• SMILES: S(=O)(=O)(O[C@H]1C[C@@H]2[NH+]([C@H](C1)[C@@H](O)C2)C)c1ccc(cc1)C.[Cl-]
• Title of publication: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Hydroxy-3-tosyloxytropan-8-ium chloride
• Authors of publication: Yu, Nian-Xi; Yang, Li-Min; Lu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o317
• a: 7.1958 ± 0.0009 Å
• b: 9.368 ± 0.0012 Å
• c: 13.4124 ± 0.0017 Å
• α: 69.894 ± 0.002°
• β: 76.79 ± 0.002°
• γ: 85.56 ± 0.002°
• Cell volume: 826.57 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes