Information card for entry 4109161

Structure parameters

• Formula: C56 H72 N8 O12
• Calculated formula: C56 H72 N8 O12
• SMILES: O=C1N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(C1)Cc1ccccc1)CCOC)Cc1ccccc1)CCOC)Cc1ccccc1)CCOC)Cc1ccccc1)CCOC
• Title of publication: Cyclic Peptoids
• Authors of publication: Shin, Sung Bin Y.; Yoo, Barney; Todaro, Louis J.; Kirshenbaum, Kent
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 11
• Pages of publication: 3218 - 3225
• a: 15.587 ± 0.003 Å
• b: 18.811 ± 0.004 Å
• c: 20.237 ± 0.004 Å
• α: 91.76 ± 0.03°
• β: 101.95 ± 0.03°
• γ: 106.63 ± 0.03°
• Cell volume: 5537 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No