Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035636
Preview
| Coordinates | 4035636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H30 O5 |
|---|---|
| Calculated formula | C19 H30 O5 |
| SMILES | C1CC[C@H]2C[C@H](C[C@@]1(C2=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
| Title of publication | Enantioselective Michael Reaction of Cyclic β-Ketoesters with Morita-Baylis-Hillman Derivatives Using a Phase-Transfer Catalyst. |
| Authors of publication | Takagi, Ryukichi; Fujii, Emi; Kondo, Hirotoshi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 18 |
| Pages of publication | 11191 - 11203 |
| a | 10.6537 ± 0.0001 Å |
| b | 10.6537 ± 0.0001 Å |
| c | 29.4663 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2896.39 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227085 (current) | 2019-11-11 | cif/ Adding structures of 4035636 via cif-deposit CGI script. |
4035636.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.