Information card for entry 4025678

Structure parameters

• Formula: C15 H20 N2 O3
• Calculated formula: C15 H20 N2 O3
• SMILES: O=C(N1CCCCC1)CN(C(=O)C)c1c(O)cccc1
• Title of publication: Construction of Peptoids with All Trans-Amide Backbones and Peptoid Reverse Turns via the Tactical Incorporation of N-Aryl Side Chains Capable of Hydrogen Bonding
• Authors of publication: Joseph R. Stringer; J. Aaron Crapster; Ilia A. Guzei; Helen E. Blackwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6068 - 6078
• a: 8.66 ± 0.0002 Å
• b: 29.0866 ± 0.0007 Å
• c: 11.5414 ± 0.0003 Å
• α: 90°
• β: 91.706 ± 0.001°
• γ: 90°
• Cell volume: 2905.87 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No