Information card for entry 4029315

Structure parameters

• Formula: C14 H27 F2 N O6 S
• Calculated formula: C14 H27 F2 N O6 S
• SMILES: CCOC(=O)C([C@@H]([C@H]1COC(C)(C)O1)NS(C(C)(C)C)=O)(F)F.O
• Title of publication: Stereoselectivity of the Honda-Reformatsky Reaction in Reactions with Ethyl Bromodifluoroacetate with α-Oxygenated Sulfinylimines.
• Authors of publication: Fontenelle, Clément Q; Conroy, Matthew; Light, Mark; Poisson, Thomas; Pannecoucke, Xavier; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4186 - 4195
• a: 12.221 ± 0.002 Å
• b: 6.0654 ± 0.0011 Å
• c: 13.752 ± 0.002 Å
• α: 90°
• β: 96.378 ± 0.003°
• γ: 90°
• Cell volume: 1013.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No