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Information card for entry 1567874
Preview
| Coordinates | 1567874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 F3 N O3 |
|---|---|
| Calculated formula | C13 H14 F3 N 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 | 5.36257 ± 0.00003 Å |
| b | 8.48172 ± 0.00005 Å |
| c | 27.61854 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1256.2 ± 0.013 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0271 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1567874.cif |
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Users of the data should acknowledge the original authors of the
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