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Information card for entry 1543303
Preview
| Coordinates | 1543303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 Cl3 N3 O8 |
|---|---|
| Calculated formula | C25 H18 Cl3 N3 O8 |
| SMILES | O=N(=O)c1ccc2C3c4ccc(N(=O)=O)cc4C(c2c1)(c1c3ccc(N(=O)=O)c1)CCC(=O)OC.C(Cl)(Cl)Cl |
| Title of publication | Bridgehead-Substituted Triptycenes for Discovery of Nucleic Acid Junction Binders. |
| Authors of publication | Barros, Stephanie A.; Yoon, Ina; Suh, Sung-Eun; Chenoweth, David M. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 2423 - 2426 |
| a | 29.8039 ± 0.0012 Å |
| b | 9.4923 ± 0.0004 Å |
| c | 22.1375 ± 0.0009 Å |
| α | 90° |
| β | 120.796 ± 0.002° |
| γ | 90° |
| Cell volume | 5379.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543303.cif |
| 184955 | 2016-08-05 | cif/ Updating files of 1543303 Original log message: Adding full bibliography for 1543303.cif. |
1543303.cif |
| 182908 | 2016-05-13 | cif/ Adding structures of 1543303 via cif-deposit CGI script. |
1543303.cif |
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Users of the data should acknowledge the original authors of the
structural data.