Information card for entry 4036171

Structure parameters

• Formula: C27 H31 F3 N2 O4
• Calculated formula: C27 H31 F3 N2 O4
• SMILES: [C@H]1([C@@H]([C@H](CN1C(=O)C(F)(F)F)OCc1ccccc1)OCc1ccccc1)C(=O)NC1CCCCC1
• Title of publication: Synthesis of polyhydroxylated piperidine and pyrrolidine peptidomimetics via one-pot sequential lactam reduction/Joullié-Ugi reaction.
• Authors of publication: Szcześniak, Piotr; Maziarz, Elżbieta; Stecko, Sebastian; Furman, Bartłomiej
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3621 - 3633
• a: 4.7783 ± 0.0002 Å
• b: 24.114 ± 0.001 Å
• c: 10.8711 ± 0.0005 Å
• α: 90°
• β: 98.831 ± 0.004°
• γ: 90°
• Cell volume: 1237.76 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No