Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565057
Preview
| Coordinates | 1565057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H31 N3 O |
|---|---|
| Calculated formula | C23 H31 N3 O |
| SMILES | c1(cc(c2CCCCCCc2n1)c1ccc(cc1)O)N1CCN(CC1)CC |
| Title of publication | Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides |
| Authors of publication | Greener, Andrew John; Ubysz, Patrycja; Owens-Ward, Will; Smith, George; Ocaña, Ivan; Whitwood, Adrian Charles; Chechik, Victor; James, Michael J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 9.5 ± 0.0003 Å |
| b | 11.7569 ± 0.0003 Å |
| c | 18.0932 ± 0.0005 Å |
| α | 90° |
| β | 101.562 ± 0.003° |
| γ | 90° |
| Cell volume | 1979.83 ± 0.1 Å3 |
| Cell temperature | 109.9 ± 0.6 K |
| Ambient diffraction temperature | 109.9 ± 0.6 K |
| Number of distinct elements | 4 |
| 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270107 (current) | 2021-10-29 | cif/ Adding structures of 1565056, 1565057 via cif-deposit CGI script. |
1565057.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.