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Information card for entry 7158022
Preview
| Coordinates | 7158022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N2 O2 S |
|---|---|
| Calculated formula | C19 H20 N2 O2 S |
| SMILES | c1ccccc1CN1C[C@H]2C[C@H]2C\1=N/S(=O)(=O)c1ccc(cc1)C.c1ccccc1CN1C[C@@H]2C[C@@H]2C\1=N/S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Reversal of polarity by catalytic SET oxidation: synthesis of azabicyclo[<i>m</i>.<i>n</i>.0]alkanes <i>via</i> chemoselective reduction of amidines. |
| Authors of publication | Devarahosahalli Veeranna, Kirana; Kanti Das, Kanak; Baskaran, Sundarababu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4054 - 4059 |
| a | 10.5135 ± 0.0009 Å |
| b | 19.334 ± 0.0017 Å |
| c | 9.35 ± 0.0008 Å |
| α | 90° |
| β | 114.646 ± 0.003° |
| γ | 90° |
| Cell volume | 1727.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7158022.cif |
| 266168 | 2021-06-05 | cif/ Updating files of 7158020, 7158021, 7158022, 7158023, 7158024 Original log message: Adding full bibliography for 7158020--7158024.cif. |
7158022.cif |
| 264236 | 2021-04-16 | cif/ Adding structures of 7158020, 7158021, 7158022, 7158023, 7158024 via cif-deposit CGI script. |
7158022.cif |
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Users of the data should acknowledge the original authors of the
structural data.