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Information card for entry 7160157
Preview
| Coordinates | 7160157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 O3 |
|---|---|
| Calculated formula | C11 H12 O3 |
| Title of publication | Continuous flow synthesis of the antiviral drug tecovirimat and related sp<sup>3</sup>-rich scaffolds. |
| Authors of publication | Bonner, Arlene; Baumann, Marcus |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2024 |
| Journal volume | 22 |
| Journal issue | 41 |
| Pages of publication | 8323 - 8327 |
| a | 6.2827 ± 0.0001 Å |
| b | 6.3367 ± 0.0001 Å |
| c | 23.1722 ± 0.0003 Å |
| α | 90° |
| β | 94.567 ± 0.001° |
| γ | 90° |
| Cell volume | 919.59 ± 0.02 Å3 |
| Cell temperature | 104.7 ± 0.14 K |
| Ambient diffraction temperature | 104.7 ± 0.14 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 296666 (current) | 2024-12-06 | cif/ Updating files of 7160156, 7160157 Original log message: Adding full bibliography for 7160156--7160157.cif. |
7160157.cif |
| 294875 | 2024-09-25 | cif/ Adding structures of 7160156, 7160157 via cif-deposit CGI script. |
7160157.cif |
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Users of the data should acknowledge the original authors of the
structural data.