Information card for entry 4105328

Structure parameters

• Formula: C44 H64 N4 O7
• Calculated formula: C44 H64 N4 O7
• SMILES: O(C(C)(C)C)C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1
• Title of publication: Stereospecific Synthesis of Conformationally Constrained γ-Amino Acids: New Foldamer Building Blocks That Support Helical Secondary Structure
• Authors of publication: Li Guo; Yonggui Chi; Aaron M. Almeida; Ilia A. Guzei; Brian K. Parker; Samuel H. Gellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16018 - 16020
• a: 10.77 ± 0.003 Å
• b: 17.053 ± 0.005 Å
• c: 11.738 ± 0.004 Å
• α: 90°
• β: 99.878 ± 0.019°
• γ: 90°
• Cell volume: 2123.9 ± 1.1 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: 0.0272
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No