Information card for entry 4027926

Structure parameters

• Formula: C19 H28 F3 N O4 S
• Calculated formula: C19 H28 F3 N O4 S
• SMILES: S(=O)(N[C@@](c1cccc(OC)c1)(C(F)(F)F)CC(=O)OC(C)(C)C)C(C)(C)C
• Title of publication: Enantiopure Trifluoromethylated β3,3-Amino Acids: Synthesis by Asymmetric Reformatsky Reaction with Stable Analogues of TrifluoromethylN-tert-Butanesulfinylketoimines and Incorporation into α/β-Peptides
• Authors of publication: Fabienne Grellepois
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1127 - 1137
• a: 10.188 ± 0.005 Å
• b: 9.927 ± 0.005 Å
• c: 11.211 ± 0.005 Å
• α: 90°
• β: 109.129 ± 0.005°
• γ: 90°
• Cell volume: 1071.2 ± 0.9 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: 0.1059
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No