Information card for entry 7113630

Structure parameters

• Formula: C17 H25 N O5 S
• Calculated formula: C17 H25 N O5 S
• SMILES: S(=O)(=O)(N[C@@H](C(=O)OCC)[C@@](O)(C)/C(=C/C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H](C(=O)OCC)[C@](O)(C)/C(=C/C)C)c1ccc(cc1)C
• Title of publication: A stereoselective synthesis of anti-γ,δ-alkynyl- and -alkenyl-β-hydroxy-α-amino esters from tin(II) enolates of glycinate
• Authors of publication: Gridley, Jonathan J.; Coogan, Michael P.; Knight, David W.; Malik, K. M. Abdul; Sharland, Christopher M.; Singkhonrat, Jirada; Williams, Siân
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2550 - 2551
• a: 8.334 ± 0.0001 Å
• b: 9.233 ± 0.0002 Å
• c: 12.959 ± 0.0003 Å
• α: 71.909 ± 0.0007°
• β: 83.748 ± 0.0008°
• γ: 74.391 ± 0.001°
• Cell volume: 912.56 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104835
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No