Information card for entry 7150888

Structure parameters

• Formula: C19 H24 N4 O2
• Calculated formula: C19 H24 N4 O2
• SMILES: c1(ccccc1)CNC(=O)N[C@@H](Cc1ccccc1)CNC(=O)NC
• 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: 4.675 ± 0.002 Å
• b: 9.497 ± 0.002 Å
• c: 10.809 ± 0.003 Å
• α: 76.78 ± 0.02°
• β: 81.59 ± 0.03°
• γ: 77.55 ± 0.02°
• Cell volume: 453.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No