Information card for entry 2006502

Structure parameters

• Chemical name: (±)-tert-Butyl 3-Hydroxy-4-methyl-2-[(toluolsulfonyl)amino]butanoate
• Formula: C23 H31 Cl2 N O5 S
• Calculated formula: C23 H31 Cl2 N O5 S
• SMILES: O=C([C@@H]([C@H]([C@@H](c1ccccc1)C)O)NS(=O)(=O)c1ccc(cc1)C)OC(C)(C)C.O=C([C@H]([C@@H]([C@H](c1ccccc1)C)O)NS(=O)(=O)c1ccc(cc1)C)OC(C)(C)C.ClCCl.ClCCl
• Title of publication: (±)-<i>tert</i>-Butyl 3-Hydroxy-4-phenyl-2-(<i>p</i>-toluenesulfonylamino)pentanoate‒Dichloromethane (1/1): a Pseudo Centre of Symmetry in an Enantiomeric Pair
• Authors of publication: Görbitz, Carl Henrik; Kazmaier, Uli; Grandel, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1302 - 1305
• a: 14.4318 ± 0.0014 Å
• b: 10.2646 ± 0.001 Å
• c: 17.997 ± 0.002 Å
• α: 90°
• β: 103.689 ± 0.001°
• γ: 90°
• Cell volume: 2590.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0937
• Goodness-of-fit parameter for all reflections: 1.086
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes