Information card for entry 1507701

Structure parameters

• Formula: C45 H70 N6 O9
• Calculated formula: C45 H70 N6 O9
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)OCc1ccccc1
• Title of publication: New preorganized γ-amino acids as foldamer building blocks.
• Authors of publication: Guo, Li; Zhang, Weicheng; Guzei, Ilia A.; Spencer, Lara C.; Gellman, Samuel H.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2582 - 2585
• a: 15.1846 ± 0.0003 Å
• b: 15.1846 ± 0.0003 Å
• c: 46.045 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10616.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No