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Information card for entry 1511871
Preview
| Coordinates | 1511871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Peptide |
|---|---|
| Formula | C21 H31 N3 O7 S |
| Calculated formula | C21 H31 N3 O7 S |
| SMILES | S(=O)(=O)(NC(C)(C)C(=O)OC)c1c(NC(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)cccc1 |
| 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 | 8.677 ± 0.003 Å |
| b | 12.585 ± 0.004 Å |
| c | 11.434 ± 0.004 Å |
| α | 90° |
| β | 98.801 ± 0.009° |
| γ | 90° |
| Cell volume | 1233.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1511871.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. |
1511871.cif |
| 85765 | 2013-05-07 | cif/ Adding structures of 1511870, 1511871, 1511872, 1511873 via cif-deposit CGI script. |
1511871.cif |
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Users of the data should acknowledge the original authors of the
structural data.