Information card for entry 1554940

Structure parameters

• Formula: C22 H18 F3 N O3
• Calculated formula: C22 H18 F3 N O3
• SMILES: FC(F)(F)[C@H]1[C@@H]2N([C@H]3[C@@H]1COc1ccccc31)[C@H]1c3ccccc3C[C@H]1OC2=O
• Title of publication: Asymmetric synthesis of polycyclic 3-fluoroalkylproline derivatives by intramolecular azomethine ylide cycloaddition
• Authors of publication: Rabasa-Alcañiz, Fernando; Hammerl, Daniel; Sánchez-Merino, Anabel; Tejero, Tomás; Merino, Pedro; Fustero, Santos; del Pozo, Carlos
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2916
• a: 9.69927 ± 0.00009 Å
• b: 10.835 ± 0.00009 Å
• c: 16.94975 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781.28 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0275
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No