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Information card for entry 4132343
Preview
Coordinates | 4132343.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H56 B N3 O2 |
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Calculated formula | C42 H56 B N3 O2 |
SMILES | C1CC(C)CCN1C(=O)CN(C(=O)C)CC[N+](CC)(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
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 | 11.65875 ± 0.00004 Å |
b | 27.05947 ± 0.0001 Å |
c | 23.62363 ± 0.00009 Å |
α | 90° |
β | 91.6951 ± 0.0003° |
γ | 90° |
Cell volume | 7449.51 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0379 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0975 |
Weighted residual factors for all reflections included in the refinement | 0.0979 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4132343.html
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