Information card for entry 2006871

Structure parameters

• Chemical name: S~S~-N(1S),2S,3R,4R,5R-N-[(1-Hydroxymethyl)-2-(methylpropyl)]-3- hydroxy-4-methyl-5-(4-methylphenylsulfonimidoylmethyl)-1-(4- methylphenylsulfonyl)-2-(phenylmethyl)-pyrrolidine
• Formula: C32 H42 N2 O5 S2
• Calculated formula: C32 H42 N2 O5 S2
• SMILES: C([S@](=O)(c1ccc(C)cc1)=N[C@H](CO)C(C)C)[C@@H]1[C@@H](C)[C@@H](O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
• Title of publication: (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,S<i>S</i>)-2-Benzyl-3-hydroxy-5-{<i>N</i>-[(<i>S</i>)-1-hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoylmethyl}-4-methyl-1-(4-methylphenylsulfonyl)pyrrolidine at 140K
• Authors of publication: Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: IUC9700029
• a: 11.1376 ± 0.0004 Å
• b: 11.3443 ± 0.0004 Å
• c: 13.2368 ± 0.0004 Å
• α: 90°
• β: 109.884 ± 0.001°
• γ: 90°
• Cell volume: 1572.74 ± 0.09 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.0652
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0849
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes