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Information card for entry 7112056
Preview
| Coordinates | 7112056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Foldamer |
|---|---|
| Formula | C29 H40 N8 O9 S2 |
| Calculated formula | C29 H40 N8 O9 S2 |
| SMILES | S(=O)(=O)(NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1c(S(=O)(=O)NC(C)(C)C(=O)OC)cccc1)c1c(NC(=O)C(N=N#N)(C)C)cccc1 |
| Title of publication | Conformational modulation of peptide secondary structures using beta-aminobenzenesulfonic acid |
| Authors of publication | Sangram S. Kale; Shrikant M. Kunjir; Rupesh L. Gawade; Vedavati G. Puranik; P. R. Rajamohanan; Gangadhar J. Sanjayan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2886 |
| a | 11.006 ± 0.0001 Å |
| b | 12.6495 ± 0.0002 Å |
| c | 13.3854 ± 0.0002 Å |
| α | 100.604 ± 0.0006° |
| β | 104.683 ± 0.0006° |
| γ | 92.123 ± 0.0007° |
| Cell volume | 1765 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.