Information card for entry 1562467

Structure parameters

• Common name: BL-1-016
• Formula: C17 H22 F3 N3 O2
• Calculated formula: C17 H22 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(CNN(CC(=O)N2CCCCC2)C(=O)C)cc1
• Title of publication: Submonomer Synthesis of Peptoids Containing trans-inducing N-imino- and N-alkylamino-glycines
• Authors of publication: Davern, Carolynn M.; Lowe, Brandon D.; Rosfi, Adam; Ison, Elon A.; Proulx, Caroline
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.1398 ± 0.0002 Å
• b: 9.9741 ± 0.0003 Å
• c: 28.544 ± 0.0009 Å
• α: 90°
• β: 95.15 ± 0.001°
• γ: 90°
• Cell volume: 1740.95 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No