Information card for entry 4032539

Structure parameters

• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: c1ccccc1COC(=O)[C@@H]1CC[C@@H]1CNC(=O)OC(C)(C)C
• Title of publication: Conformational Effects through Hydrogen Bonding in a Constrained γ-Peptide Template: From Intraresidue Seven-Membered Rings to a Gel-Forming Sheet Structure.
• Authors of publication: Awada, Hawraà; Grison, Claire M.; Charnay-Pouget, Florence; Baltaze, Jean-Pierre; Brisset, François; Guillot, Régis; Robin, Sylvie; Hachem, Ali; Jaber, Nada; Naoufal, Daoud; Yazbeck, Ogaritte; Aitken, David J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 4819 - 4828
• a: 5.3002 ± 0.0002 Å
• b: 15.1222 ± 0.0007 Å
• c: 10.5712 ± 0.0005 Å
• α: 90°
• β: 93.512 ± 0.001°
• γ: 90°
• Cell volume: 845.7 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No