Information card for entry 4132341

Structure parameters

• Formula: C45.5 H59.5 B N3 O2
• Calculated formula: C45.5 H59.5 B N3 O2
• Title of publication: Cooperative Intramolecular Hydrogen Bonding Strongly Enforces cis-Peptoid Folding
• Authors of publication: Wijaya, Andrew W.; Nguyen, Andy I.; Roe, Leah T.; Butterfoss, Glenn L.; Spencer, Ryan K.; Li, Nan K.; Zuckermann, Ronald N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 10.115 ± 0.0001 Å
• b: 34.973 ± 0.0004 Å
• c: 11.6068 ± 0.0001 Å
• α: 90°
• β: 102.955 ± 0.001°
• γ: 90°
• Cell volume: 4001.42 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No