Information card for entry 4132345

Structure parameters

• Formula: C42.5 H54 B N3 O2
• Calculated formula: C42.5 H54 B N3 O2
• SMILES: C1CC(C)CCN1C(=O)CN(C(=O)C)CC[N+](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• 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: 23.4964 ± 0.0002 Å
• b: 19.2489 ± 0.0002 Å
• c: 16.7212 ± 0.0001 Å
• α: 90°
• β: 93.761 ± 0.001°
• γ: 90°
• Cell volume: 7546.37 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No