Information card for entry 7056613

Structure parameters

• Chemical name: 5-(N-benzyl)amino-5-deoxy-1,2-O-isopropylidene-3-O-methyl-a-D-xylo-furanosyl)-(R,S)-2,3,3,3-tetrafluoropropanamide
• Formula: C19 H23 F4 N O5
• Calculated formula: C19 H23 F4 N O5
• SMILES: C(=O)([C@H](C(F)(F)F)F)N(Cc1ccccc1)C[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(C)(C)O2)OC
• Title of publication: The conformations of new CF3 and CF3-CHF containing amides derived from carbohydrates: NMR, crystallographic and DFT study
• Authors of publication: Bilska-Markowska, Monika; Siodła, Tomasz; Patyk, Ewa; Katrusiak, Andrzej; Koroniak, Henryk
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12631 - 12644
• a: 6.0766 ± 0.0004 Å
• b: 9.436 ± 0.0003 Å
• c: 9.7318 ± 0.0004 Å
• α: 73.389 ± 0.003°
• β: 72.298 ± 0.004°
• γ: 84.89 ± 0.004°
• Cell volume: 509.4 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2411
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No