Information card for entry 2009173

Structure parameters

• Chemical name: (+)-(2S,3S,4S,5S,R~S~)-2-{N-[(R)-1-Hydroxy-3-methylbut-2-yl]-4-methylphenyl- sulfonimidoylmethyl}-4-hydroxy-3-methyl-1-azabicyclo[3.3.0]octane
• Formula: C21 H34 N2 O3 S
• Calculated formula: C21 H34 N2 O3 S
• SMILES: [S@@](=O)(c1ccc(cc1)C)(C[C@@H]1N2[C@H]([C@@H](O)[C@H]1C)CCC2)=N[C@@H](CO)C(C)C
• Title of publication: (+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,<i>R</i>~S~)-4-Hydroxy-2-{<i>N</i>-[(<i>R</i>)-1-Hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoylmethyl}-3-methyl-1-azabicyclo[3.3.0]octane at 153K
• Authors of publication: Heinrich, Timo; Reggelin, Michael; Bats, Jan W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: IUC9900131
• a: 8.1295 ± 0.0011 Å
• b: 13.7607 ± 0.0013 Å
• c: 10.0224 ± 0.0019 Å
• α: 90°
• β: 107.804 ± 0.01°
• γ: 90°
• Cell volume: 1067.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes