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Information card for entry 7224322
Preview
| Coordinates | 7224322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H27 D6 N5 O6 S |
|---|---|
| Calculated formula | C35 H27 D6 N5 O6 S |
| SMILES | O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].O |
| Title of publication | Conformational properties and folding analysis of a series of seven oligoamide foldamers |
| Authors of publication | Suhonen, Aku; Kortelainen, Minna; Nauha, Elisa; Yliniemelä-Sipari, Sanna; Pihko, Petri M.; Nissinen, Maija |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2005 |
| a | 14.5114 ± 0.0007 Å |
| b | 19.1956 ± 0.0007 Å |
| c | 11.3102 ± 0.0004 Å |
| α | 90° |
| β | 97.975 ± 0.004° |
| γ | 90° |
| Cell volume | 3120 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1021 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224322.cif |
| 181607 | 2016-04-05 | cif/ Updating files of 7224320, 7224321, 7224322, 7224323, 7224324, 7224325, 7224326, 7224327, 7224328, 7224329, 7224330, 7224331, 7224332, 7224333, 7224334, 7224335, 7224336 Original log message: Adding full bibliography for 7224320--7224336.cif. |
7224322.cif |
| 176777 | 2016-02-20 | cif/ Adding structures of 7224320, 7224321, 7224322, 7224323, 7224324, 7224325, 7224326, 7224327, 7224328, 7224329, 7224330, 7224331, 7224332, 7224333, 7224334, 7224335, 7224336 via cif-deposit CGI script. |
7224322.cif |
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Users of the data should acknowledge the original authors of the
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