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Information card for entry 4038701
Preview
| Coordinates | 4038701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 F7 N O3 |
|---|---|
| Calculated formula | C22 H18 F7 N O3 |
| 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 | 8.5733 ± 0.0005 Å |
| b | 30.5985 ± 0.0018 Å |
| c | 8.2945 ± 0.0005 Å |
| α | 90° |
| β | 105.083 ± 0.001° |
| γ | 90° |
| Cell volume | 2100.9 ± 0.2 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255495 (current) | 2020-08-21 | cif/ Adding structures of 4038701 via cif-deposit CGI script. |
4038701.cif |
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Users of the data should acknowledge the original authors of the
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