Information card for entry 4035868

Structure parameters

• Formula: C19 H28 N2 O4
• Calculated formula: C19 H28 N2 O4
• SMILES: O(CC)C(=O)CN(C(=O)CCN(c1ccccc1)C(=O)C)C(C)(C)C
• Title of publication: Exploring the Conformation of Mixed Cis- Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study.
• Authors of publication: Dumonteil, Geoffrey; Bhattacharjee, Nicholus; Angelici, Gaetano; Roy, Olivier; Faure, Sophie; Jouffret, Laurent; Jolibois, Franck; Perrin, Lionel; Taillefumier, Claude
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6382 - 6396
• a: 18.322 ± 0.012 Å
• b: 5.73 ± 0.004 Å
• c: 19.274 ± 0.013 Å
• α: 90°
• β: 108.83 ± 0.017°
• γ: 90°
• Cell volume: 1915 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.181
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No