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Information card for entry 1567876
Preview
| Coordinates | 1567876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H26 Cl F3 N2 O3 |
|---|---|
| Calculated formula | C20 H26 Cl F3 N2 O3 |
| Title of publication | A Vending Machine for Drug-like Molecules - Automated Synthesis of Virtual Screening Hits |
| Authors of publication | McMillan, Angus E.; Wu, Wilson W. X.; Nichols, Paula L.; Wanner, Benedikt M.; Bode, Jeffrey W. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 10.5188 ± 0.0001 Å |
| b | 8.8474 ± 0.0001 Å |
| c | 11.0858 ± 0.0002 Å |
| α | 90° |
| β | 95.456 ± 0.001° |
| γ | 90° |
| Cell volume | 1027.02 ± 0.02 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278865 (current) | 2022-10-29 | cif/ Adding structures of 1567873, 1567874, 1567875, 1567876 via cif-deposit CGI script. |
1567876.cif |
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Users of the data should acknowledge the original authors of the
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