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Information card for entry 7153788
Preview
| Coordinates | 7153788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H22 N4 O3 |
|---|---|
| Calculated formula | C12 H22 N4 O3 |
| SMILES | C(C)(C)(C(=O)NC(C)(C)C(=O)OC(C)(C)C)N=N#N |
| Title of publication | Conformational analysis of helical aminoisobutyric acid (Aib) oligomers bearing C-terminal ester Schellman motifs. |
| Authors of publication | Pike, Sarah J.; Raftery, James; Webb, Simon J.; Clayden, Jonathan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 24 |
| Pages of publication | 4124 - 4131 |
| a | 9.2345 ± 0.0001 Å |
| b | 10.4403 ± 0.0001 Å |
| c | 15.8938 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1532.34 ± 0.03 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153788.cif |
| 180323 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37. |
7153788.cif |
| 116295 | 2014-06-07 | cif/ Updating files of 7153788, 7153789, 7153790, 7153791, 7153792 Original log message: Adding full bibliography for 7153788--7153792.cif. |
7153788.cif |
| 112070 | 2014-04-29 | cif/ Adding structures of 7153788, 7153789, 7153790, 7153791, 7153792 via cif-deposit CGI script. |
7153788.cif |
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Users of the data should acknowledge the original authors of the
structural data.