Information card for entry 2234231

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>)-<i>tert</i>-Butyl <i>N</i>-[4-(<i>N</i>-benzyl-4-fluorobenzenesulfonamido)-3-hydroxy-1- phenylbutan-2-yl]carbamate
• Formula: C28 H33 F N2 O5 S
• Calculated formula: C28 H33 F N2 O5 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c1ccc(F)cc1
• Title of publication: (2<i>S</i>,3<i>R</i>)-<i>tert</i>-Butyl <i>N</i>-[4-(<i>N</i>-benzyl-4-fluorobenzenesulfonamido)-3-hydroxy-1-phenylbutan-2-yl]carbamate
• Authors of publication: Moreth, Marcele; de Souza, Marcus V.N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1138 - o1139
• a: 5.4116 ± 0.0001 Å
• b: 25.5513 ± 0.0008 Å
• c: 9.8615 ± 0.0003 Å
• α: 90°
• β: 101.641 ± 0.002°
• γ: 90°
• Cell volume: 1335.54 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes