Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131298
Preview
| Coordinates | 4131298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26.67 H30.67 O1.33 |
|---|---|
| Calculated formula | C26.6667 H32 O1.33333 |
| SMILES | [C@@]1([C@@H]([C@H]1Cc1ccc(cc1)C)c1ccc(cc1)C)(CO)C |
| Title of publication | Nickel-Catalyzed Cross-Coupling of Vinyl Dioxanones to Form Enantiomerically Enriched Cyclopropanes. |
| Authors of publication | Guo, Yi-An; Liang, Tao; Kim, Seung Wook; Xiao, Hongde; Krische, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 20 |
| Pages of publication | 6847 - 6850 |
| a | 33.36 ± 0.03 Å |
| b | 5.857 ± 0.004 Å |
| c | 34.01 ± 0.04 Å |
| α | 90° |
| β | 90.95 ± 0.012° |
| γ | 90° |
| Cell volume | 6644 ± 11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.3306 |
| Residual factor for significantly intense reflections | 0.1585 |
| Weighted residual factors for significantly intense reflections | 0.3806 |
| Weighted residual factors for all reflections included in the refinement | 0.4515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241530 (current) | 2019-11-25 | cif/ Adding structures of 4131298 via cif-deposit CGI script. |
4131298.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.