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Information card for entry 1558670
Preview
| Coordinates | 1558670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H33 F2 N O4 |
|---|---|
| Calculated formula | C20 H33 F2 N O4 |
| Title of publication | Development of a Large-Scale Route to Glecaprevir: Synthesis of the Side Chain and Final Assembly |
| Authors of publication | Hill, David R.; Abrahamson, Michael J.; Lukin, Kirill A.; Towne, Timothy B.; Engstrom, Kenneth M.; Reddy, Rajarathnam E.; Kielbus, Angelica B.; Pelc, Matthew J.; Mei, Jianzhang; Nere, Nandkishor K.; Chen, Shuang; Henry, Rodger; Chemburkar, Sanjay; Ding, Chen; Zhang, Hongqiang; Cink, Russell D. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2020 |
| a | 8.6196 ± 0.0007 Å |
| b | 10.2451 ± 0.0007 Å |
| c | 12.2006 ± 0.0008 Å |
| α | 106.432 ± 0.004° |
| β | 94.759 ± 0.004° |
| γ | 90.868 ± 0.004° |
| Cell volume | 1029.01 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558670.cif |
| 254633 | 2020-07-29 | cif/ Adding structures of 1558670 via cif-deposit CGI script. |
1558670.cif |
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Users of the data should acknowledge the original authors of the
structural data.