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Information card for entry 1511870
Preview
| Coordinates | 1511870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Peptide |
|---|---|
| Formula | C22 H31 N3 O5 |
| Calculated formula | C22 H31 N3 O5 |
| SMILES | COC(=O)C(NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)(C)C |
| Title of publication | Carboxamide versus Sulfonamide in Peptide Backbone Folding: A Case Study with a Hetero Foldamer |
| Authors of publication | Ramesh, Veera V. E.; Kale, Sangram S.; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J. |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 1504 |
| a | 10.2325 ± 0.0005 Å |
| b | 17.7301 ± 0.0008 Å |
| c | 12.7057 ± 0.0006 Å |
| α | 90° |
| β | 105.974 ± 0.001° |
| γ | 90° |
| Cell volume | 2216.1 ± 0.18 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511870.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511870.cif |
| 85765 | 2013-05-07 | cif/ Adding structures of 1511870, 1511871, 1511872, 1511873 via cif-deposit CGI script. |
1511870.cif |
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Users of the data should acknowledge the original authors of the
structural data.