Information card for entry 4036170

Structure parameters

• Formula: C28 H28 F3 N2 O5
• Calculated formula: C28 H27 F3 N2 O5
• SMILES: [C@@H]1([C@@H]([C@H](CN1C(=O)C(F)(F)F)OCc1ccccc1)OCc1ccccc1)C(=O)Nc1ccc(cc1)OC
• 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: 12.4099 ± 0.0018 Å
• b: 4.9012 ± 0.0007 Å
• c: 21.768 ± 0.003 Å
• α: 90°
• β: 105.392 ± 0.008°
• γ: 90°
• Cell volume: 1276.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0695
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No