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Information card for entry 4122797
Preview
| Coordinates | 4122797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H60 N4 O7 |
|---|---|
| Calculated formula | C38 H60 N4 O7 |
| SMILES | O(C(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC)[C@@H]1CCCC[C@H]1C(=O)OCc1ccccc1 |
| Title of publication | A γ-Amino Acid That Favors 12/10-Helical Secondary Structure in α/γ-Peptides. |
| Authors of publication | Giuliano, Michael W.; Maynard, Stacy J.; Almeida, Aaron M.; Guo, Li; Guzei, Ilia A.; Spencer, Lara C.; Gellman, Samuel H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 42 |
| Pages of publication | 15046 - 15053 |
| a | 13.8249 ± 0.0011 Å |
| b | 16.1166 ± 0.0011 Å |
| c | 17.3628 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3868.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0285 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122797.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4122797.cif |
| 127113 | 2014-11-12 | cif/ Updating files of 4122796, 4122797 Original log message: Adding full bibliography for 4122796--4122797.cif. |
4122797.cif |
| 125302 | 2014-10-12 | cif/ Adding structures of 4122797 via cif-deposit CGI script. |
4122797.cif |
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