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Information card for entry 7218259
Preview
| Coordinates | 7218259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H46 N4 O8 S |
|---|---|
| Calculated formula | C24 H46 N4 O8 S |
| SMILES | CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NS(=O)(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC)CC(C)C |
| Title of publication | Peptide turns through just ‘one atom’! A sulfamide group nucleates folding and stabilizes new supramolecular topologies in short peptides |
| Authors of publication | Gopinath, Pushparathinam; Ramkumar, Venkatachalam; Muraleedharan, Kannoth Manheri |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 45 |
| Pages of publication | 10371 |
| a | 9.1689 ± 0.0004 Å |
| b | 15.824 ± 0.0005 Å |
| c | 21.6607 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3142.7 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1329 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1899 |
| Weighted residual factors for all reflections included in the refinement | 0.2296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218259.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218259.cif |
| 126344 | 2014-11-06 | cif/ Updating files of 7218258, 7218259, 7218260, 7218261 Original log message: Adding full bibliography for 7218258--7218261.cif. |
7218259.cif |
| 124245 | 2014-09-26 | cif/ Adding structures of 7218258, 7218259, 7218260, 7218261 via cif-deposit CGI script. |
7218259.cif |
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Users of the data should acknowledge the original authors of the
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