Information card for entry 4502463

Structure parameters

• Formula: C35 H39 N3 O8
• Calculated formula: C35 H39 N3 O8
• SMILES: c1(ccccc1)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H]1N(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)O[C@H]1C
• Title of publication: Pseudopeptides Designed to Form Supramolecular Helixes: The Role of the Stereogenic Centers
• Authors of publication: Angelici, Gaetano; Castellucci, Nicola; Falini, Giuseppe; Huster, Daniel; Monari, Magda; Tomasini, Claudia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 923
• a: 5.2677 ± 0.0008 Å
• b: 12.8473 ± 0.0019 Å
• c: 13.2353 ± 0.0019 Å
• α: 111.866 ± 0.002°
• β: 95.348 ± 0.002°
• γ: 91.591 ± 0.002°
• Cell volume: 825.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No