Information card for entry 1501545

Structure parameters

• Formula: C26 H30 N2 O6
• Calculated formula: C26 H30 N2 O6
• SMILES: N([C@H]1C(=O)N(C[C@@H]1O)[C@H](CC(C)C)C(=O)OC)C(=O)OCC1c2ccccc2c2ccccc12
• Title of publication: Crystal-State Structural Analysis of Beta-Hydroxy-gamma-Lactam Constrained SER/THR Peptidomimetics
• Authors of publication: Daniel J. St-Cyr; Thierry Maris; William D. Lubel
• Journal of publication: Heterocycles
• Year of publication: 2010
• Journal volume: 82
• Pages of publication: 729 - 737
• a: 14.1833 ± 0.0003 Å
• b: 6.0199 ± 0.0001 Å
• c: 14.6315 ± 0.0003 Å
• α: 90°
• β: 105.559 ± 0.001°
• γ: 90°
• Cell volume: 1203.49 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0477
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No