Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7128464
Preview
| Coordinates | 7128464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 O3 |
|---|---|
| Calculated formula | C22 H18 O3 |
| SMILES | COc1ccc(cc1)C1(C(=O)OC)C(=C1)c1ccc2c(c1)cccc2 |
| Title of publication | Borane catalysed cyclopropenation of arylacetylenes. |
| Authors of publication | Stefkova, Katarina; Heard, Matthew J.; Dasgupta, Ayan; Melen, Rebecca L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 55 |
| Pages of publication | 6736 - 6739 |
| a | 29.133 ± 0.002 Å |
| b | 5.3113 ± 0.0003 Å |
| c | 22.585 ± 0.0013 Å |
| α | 90° |
| β | 107.704 ± 0.008° |
| γ | 90° |
| Cell volume | 3329.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268510 (current) | 2021-09-06 | cif/ Updating files of 7128464, 7128465 Original log message: Adding full bibliography for 7128464--7128465.cif. |
7128464.cif |
| 266275 | 2021-06-09 | cif/ Adding structures of 7128464, 7128465 via cif-deposit CGI script. |
7128464.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.