Information card for entry 7113629

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(N[C@@H](C(=O)OCC)[C@H](O)C#Cc1ccccc1)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: 5.49 ± 0.0001 Å
• b: 16.068 ± 0.0005 Å
• c: 21.878 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.93 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104834
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No