Information card for entry 4029317

Structure parameters

• Formula: C14 H25 F2 N O5 S
• Calculated formula: C14 H25 F2 N O5 S
• SMILES: S(=O)(N[C@@H]([C@@H]1OC(OC1)(C)C)C(F)(F)C(=O)OCC)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: 8.329 ± 0.006 Å
• b: 9.292 ± 0.007 Å
• c: 23.43 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No