Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038702
Preview
| Coordinates | 4038702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H30 F N O5 |
|---|---|
| Calculated formula | C26 H30 F N O5 |
| Title of publication | Asymmetric Synthesis of Merck's Potent hNK1 Antagonist and Its Stereoisomers via Tandem Acylation/[3,3]-Rearrangement of 1,2-Oxazine-N-oxides. |
| Authors of publication | Dorokhov, Valentin; Nelyubina, Yulia; Ioffe, Sema; Sukhorukov, Alexey Yu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 15.986 ± 0.0007 Å |
| b | 16.5452 ± 0.0007 Å |
| c | 16.1942 ± 0.0008 Å |
| α | 90° |
| β | 146.786 ± 0.001° |
| γ | 90° |
| Cell volume | 2346.2 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255496 (current) | 2020-08-21 | cif/ Adding structures of 4038702 via cif-deposit CGI script. |
4038702.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.