Information card for entry 4029316

Structure parameters

• Formula: C9 H17 F2 N O3 S
• Calculated formula: C9 H17 F2 N O3 S
• SMILES: S(=O)(N[C@@H](C(F)(F)C(=O)O)CC)C(C)(C)C
• 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: 5.742 ± 0.004 Å
• b: 17.689 ± 0.011 Å
• c: 6.193 ± 0.004 Å
• α: 90°
• β: 100.655 ± 0.014°
• γ: 90°
• Cell volume: 618.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0246
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No