Information card for entry 4038612

Structure parameters

• Formula: C16 H18 F3 N O4
• Calculated formula: C16 H18 F3 N O4
• Title of publication: cis-Dihydroxylated α-Trifluoromethylated N,O-Acetal from l-Tartaric Acid: Synthesis of Tetrasubstituted Stereocenter via Diastereoselective Pictet-Spengler Cyclization of N-Acyliminium Ions
• Authors of publication: Ben Jamaa, Abdelkhalek; Latrache, Mohammed; Riguet, Emmanuel; Grellepois, Fabienne
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 8.26 ± 0.005 Å
• b: 10.089 ± 0.005 Å
• c: 18.565 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1547.1 ± 1.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No