Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037907
Preview
| Coordinates | 4037907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 N O3 |
|---|---|
| Calculated formula | C14 H17 N O3 |
| SMILES | O=C(O[C@H]1CNC(=O)CC1)[C@@H](C)c1ccccc1 |
| Title of publication | Transition-Metal-Free Total Synthesis and Revision of the Absolute Configuration of Pipermethystine. |
| Authors of publication | Vázquez-Amaya, Laura Y; Quintero, Leticia; Rodríguez-Molina, Braulio; Sartillo-Piscil, Fernando |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.6068 ± 0.0006 Å |
| b | 6.5971 ± 0.0004 Å |
| c | 20.956 ± 0.0014 Å |
| α | 90° |
| β | 99.521 ± 0.003° |
| γ | 90° |
| Cell volume | 1309.83 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248093 (current) | 2020-02-13 | cif/ Adding structures of 4037907 via cif-deposit CGI script. |
4037907.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.