Information card for entry 1562465

Structure parameters

• Common name: CD-2-020
• Formula: C16 H21 N3 O2
• Calculated formula: C16 H21 N3 O2
• SMILES: O=C(N(/N=C/c1ccccc1)CC(=O)N1CCCCC1)C
• 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: 5.0586 ± 0.0008 Å
• b: 27.489 ± 0.004 Å
• c: 10.9711 ± 0.0017 Å
• α: 90°
• β: 90.664 ± 0.004°
• γ: 90°
• Cell volume: 1525.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No