Information card for entry 4113774

Structure parameters

• Formula: C20 H32 N4 O2
• Calculated formula: C20 H32 N4 O2
• SMILES: c12ccc(cc1)CN[C@H](C(=O)NCCNC(=O)[C@@H](NC2)C(C)C)C(C)C
• Title of publication: Efficient Macrocyclization of U-Turn Preorganized Peptidomimetics: The Role of Intramolecular H-Bond and Solvophobic Effects
• Authors of publication: Jorge Becerril; Michael Bolte; M. Isabel Burguete; Francisco Galindo; Enrique García-España; Santiago V. Luis; Juan F. Miravet
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6677 - 6686
• a: 10.158 ± 0.0006 Å
• b: 18.8852 ± 0.0015 Å
• c: 10.8306 ± 0.0006 Å
• α: 90°
• β: 92.105 ± 0.005°
• γ: 90°
• Cell volume: 2076.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No