Information card for entry 7054244

Structure parameters

• Chemical name: (R)-2,3,3,3-Tetrafluoro-N-methyl-N-((R)-1-phenylethyl)propanamide
• Formula: C12 H13 F4 N O
• Calculated formula: C12 H13 F4 N O
• SMILES: O=C(N([C@H](C)c1ccccc1)C)[C@@H](F)C(F)(F)F
• Title of publication: Tri- and tetrafluoropropionamides derived from chiral secondary amines – synthesis and the conformational studies
• Authors of publication: Bilska-Markowska, Monika; Rapp, Magdalena; Siodła, Tomasz; Katrusiak, Andrzej; Hoffmann, Marcin; Koroniak, Henryk
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3819
• a: 6.07446 ± 0.00013 Å
• b: 8.98778 ± 0.00019 Å
• c: 24.241 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.46 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No