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Information card for entry 4516240
Preview
| Coordinates | 4516240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6b in manuscript |
|---|---|
| Formula | C36 H36 N2 O5 S2 |
| Calculated formula | C36 H36 N2 O5 S2 |
| SMILES | o1c2c(c(c1N(CCCCCCN2S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1 |
| Title of publication | The Carbocation-Catalyzed Intermolecular Formal [2 + 2 + 1] Cycloaddition of Ynamides with Quinoxaline N-Oxides |
| Authors of publication | Jin, Hongming; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11663 |
| a | 10.1824 ± 0.0019 Å |
| b | 12.255 ± 0.002 Å |
| c | 25.931 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3235.8 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516240.cif |
| 231130 | 2019-11-22 | cif/ Adding structures of 4516240 via cif-deposit CGI script. |
4516240.cif |
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Users of the data should acknowledge the original authors of the
structural data.