Information card for entry 2221857

Structure parameters

• Chemical name: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>- tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
• Formula: C35 H37 N O13 S
• Calculated formula: C35 H37 N O13 S
• SMILES: S(=O)(=O)(O[C@@H]1C[C@H]2[NH+]([C@@H](C1)C[C@@H]2OC(=O)C)C)c1ccc(cc1)C.O=C([O-])[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
• Title of publication: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
• Authors of publication: Yang, Li-Min; Xie, Yi-Fan; Gu, Ya-Fang; Chen, Hong-Zhuan; Lu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1037
• a: 7.4153 ± 0.0005 Å
• b: 19.2664 ± 0.0012 Å
• c: 24.7388 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3534.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes