Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7158021
Preview
| Coordinates | 7158021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 N2 O4 S |
|---|---|
| Calculated formula | C28 H28 N2 O4 S |
| SMILES | c1ccccc1CN1C[C@@]2(C)[C@@](/C1=N\S(=O)(=O)c1ccc(cc1)C)([C@H]2c1ccccc1)C(=O)OC.c1ccccc1CN1C[C@]2(C)[C@](/C1=N\S(=O)(=O)c1ccc(cc1)C)([C@@H]2c1ccccc1)C(=O)OC |
| 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 | 10.9256 ± 0.0006 Å |
| b | 19.212 ± 0.0012 Å |
| c | 12.467 ± 0.0008 Å |
| α | 90° |
| β | 108.176 ± 0.004° |
| γ | 90° |
| Cell volume | 2486.3 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7158021.cif |
| 266168 | 2021-06-05 | cif/ Updating files of 7158020, 7158021, 7158022, 7158023, 7158024 Original log message: Adding full bibliography for 7158020--7158024.cif. |
7158021.cif |
| 264236 | 2021-04-16 | cif/ Adding structures of 7158020, 7158021, 7158022, 7158023, 7158024 via cif-deposit CGI script. |
7158021.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.