Information card for entry 1562468

Structure parameters

• Common name: BL-1-021
• Formula: C17 H20 F3 N3 O2
• Calculated formula: C17 H20 F3 N3 O2
• SMILES: O=C(CN(/N=C/c1ccc(cc1)C(F)(F)F)C(=O)C)N1CCCCC1
• 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: 5.1066 ± 0.0001 Å
• b: 10.9857 ± 0.0002 Å
• c: 15.6081 ± 0.0003 Å
• α: 105.298 ± 0.001°
• β: 96.929 ± 0.001°
• γ: 91.011 ± 0.001°
• Cell volume: 837.29 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No