Information card for entry 1553225

Structure parameters

• Formula: C17 H14 F2 N2 O4 S
• Calculated formula: C17 H14 F2 N2 O4 S
• SMILES: S1(=O)(=O)N[C@@]2(c3c1cccc3)C(=O)N([C@@](O)(C2(F)F)c1ccccc1)C
• Title of publication: Organocatalytic enantioselective Mukaiyama‒Mannich reaction of fluorinated enol silyl ethers and cyclic N-sulfonyl ketimines
• Authors of publication: Yu, Jin-Sheng; Zhou, Jian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 298
• a: 7.1956 ± 0.0003 Å
• b: 9.6833 ± 0.0003 Å
• c: 23.2873 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1622.59 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No