Information card for entry 2009062

Structure parameters

• Chemical name: tert-Butyl (-)-(2S,3S,4S,5R,6S,R~S~)-3-hydroxy-5-(1-{N-[(R)-1-hydroxy-3-methylbut-2-yl]- 4-methylphenylsulfonimidoyl}ethyl)-4-methyl-2-phenylpyrrolidine-1-carboxylate
• Formula: C30 H44 N2 O5 S
• Calculated formula: C30 H44 N2 O5 S
• SMILES: [S@@](=O)(=N[C@H](C(C)C)CO)(c1ccc(cc1)C)[C@H]([C@@H]1N(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)[C@@H](O)[C@H]1C)C
• Title of publication: (–)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>,<i>R</i>~S~)-1-<i>tert</i>-Butoxycarbonyl-3-hydroxy-5-(1(<i>S</i>)-{<i>N</i>-[(<i>R</i>)-1-hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoyl}ethyl)-4-methyl-2-phenylpyrrolidine at 133K
• Authors of publication: Bats, Jan W.; Heinrich, Timo; Reggelin, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900114
• a: 11.1271 ± 0.0012 Å
• b: 9.2899 ± 0.001 Å
• c: 14.565 ± 0.003 Å
• α: 90°
• β: 100.573 ± 0.005°
• γ: 90°
• Cell volume: 1480 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes