Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112264
Preview
| Coordinates | 7112264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H27 B N2 O6 |
|---|---|
| Calculated formula | C19 H27 B N2 O6 |
| SMILES | O1C(=C(c2c(B1O)cccc2)N(NC(=O)OC(C)C)C(=O)OC(C)C)CCC |
| Title of publication | Asymmetric synthesis of heteroaryl atropisomers via a gold-catalyzed cycloisomerization-amination cascade reaction. |
| Authors of publication | Guo, Rui; Li, Kang-Nan; Liu, Bin; Zhu, Hua-Jie; Fan, Yu-Meng; Gong, Liu-Zhu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2014 |
| Journal volume | 50 |
| Journal issue | 41 |
| Pages of publication | 5451 - 5454 |
| a | 9.8024 ± 0.0004 Å |
| b | 10.2502 ± 0.0003 Å |
| c | 11.0769 ± 0.0003 Å |
| α | 91.745 ± 0.002° |
| β | 108.985 ± 0.003° |
| γ | 92.31 ± 0.003° |
| Cell volume | 1050.45 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0469 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112264.cif |
| 180236 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22. |
7112264.cif |
| 112882 | 2014-05-06 | cif/ Updating files of 7112264 Original log message: Adding full bibliography for 7112264.cif. |
7112264.cif |
| 109250 | 2014-04-10 | cif/ Adding structures of 7112264 via cif-deposit CGI script. |
7112264.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.