Information card for entry 2220291

Structure parameters

• Common name: (1<i>R</i>,3S,5<i>R</i>,6S)-6-Acetoxy-3-(4-methylphenylsulfonyloxy)tropane
• Chemical name: (1<i>R</i>,3S,5<i>R</i>,6S)-8-methyl-3-(4-methylphenylsulfonyloxy)-8- azabicyclo[3.2.1]octan-6-yl acetate
• Formula: C17 H23 N O5 S
• Calculated formula: C17 H23 N O5 S
• SMILES: S(=O)(=O)(O[C@H]1C[C@@H]2N([C@H](C1)[C@@H](OC(=O)C)C2)C)c1ccc(cc1)C
• Title of publication: (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-3-(4-methylphenylsulfonyloxy)tropane
• Authors of publication: Yang, Li-Min; Zhu, Liang; Niu, Yin-Yao; Chen, Hong-Zhuan; Lu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2331
• a: 6.9241 ± 0.0006 Å
• b: 15.5069 ± 0.0014 Å
• c: 16.102 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.9 ± 0.3 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: 0.0457
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes