Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515816
Preview
| Coordinates | 4515816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H33 N O4 |
|---|---|
| Calculated formula | C27 H33 N O4 |
| SMILES | O1[C@@]2(CC[C@H]3C(C[C@H](c4nc(cc5c4cccc5)C(=O)OC)C[C@@]3([C@H]2CC1=O)C)(C)C)C |
| Title of publication | Photoredox-Mediated Minisci-type Alkylation of N-Heteroarenes with Alkanes with High Methylene Selectivity |
| Authors of publication | Li, Guo-Xing; Hu, Xiafei; He, Gang; Chen, Gong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 11847 |
| a | 8.9557 ± 0.0014 Å |
| b | 9.9317 ± 0.0015 Å |
| c | 13.533 ± 0.003 Å |
| α | 90° |
| β | 104.289 ± 0.002° |
| γ | 90° |
| Cell volume | 1166.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.146 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225921 (current) | 2019-11-10 | cif/ Adding structures of 4515816 via cif-deposit CGI script. |
4515816.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.