Information card for entry 7150881

Structure parameters

• Formula: C17 H27 N3 O4
• Calculated formula: C17 H27 N3 O4
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](COCc1ccccc1)NC(=O)N(C)C
• Title of publication: Propensity for local folding induced by the urea fragment in short-chain oligomers
• Authors of publication: Fischer, Lucile; Didierjean, Claude; Jolibois, Franck; Semetey, Vincent; Manuel Lozano, Jose; Briand, Jean-Paul; Marraud, Michel; Poteau, Romuald; Guichard, Gilles
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2596 - 2610
• a: 10.1826 ± 0.0008 Å
• b: 9.5473 ± 0.0007 Å
• c: 10.2926 ± 0.0011 Å
• α: 90°
• β: 103.133 ± 0.003°
• γ: 90°
• Cell volume: 974.44 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0984
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No