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Information card for entry 7119100
Preview
| Coordinates | 7119100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5 |
|---|---|
| Formula | C21 H17 Br N4 O5 S |
| Calculated formula | C21 H17 Br N4 O5 S |
| SMILES | Brc1nc(N2C(=O)N(S(=O)(=O)c3ccccc3N(=O)=O)[C@H](C2)Cc2ccccc2)ccc1 |
| Title of publication | Acid-mediated topological control in a functionalized foldamer |
| Authors of publication | Knipe, Peter C.; Thompson, Sam; Hamilton, Andrew D. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 39 |
| Pages of publication | 6521 - 6524 |
| a | 38.802 ± 0.0011 Å |
| b | 5.04894 ± 0.00013 Å |
| c | 10.781 ± 0.0003 Å |
| α | 90° |
| β | 94.337 ± 0.002° |
| γ | 90° |
| Cell volume | 2106.05 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9493 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119100.cif |
| 211008 | 2018-09-15 | cif/7/11/91/ Updating bibliography in entries 7119100, 7119101. Marking entry 7119101 as a duplicate of entry 7119100. |
7119100.cif |
| 184190 | 2016-07-04 | cif/ Adding structures of 7119100 via cif-deposit CGI script. |
7119100.cif |
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Users of the data should acknowledge the original authors of the
structural data.