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Information card for entry 1575834
Preview
| Coordinates | 1575834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 F O3 |
|---|---|
| Calculated formula | C11 H11 F O3 |
| Title of publication | Design, Modular Synthesis and Screening of 58 Shape-Diverse 3-D Fragments |
| Authors of publication | Downes, Thomas D.; Jones, S. Paul; Firth, James D.; Darby, John F.; Gilio, Amelia K.; Klein, Hanna F.; Wang, Xinyu; Blakemore, David C.; De Fusco, Claudia; Roughley, Stephen D.; Vidler, Lewis R.; Whatton, Maria Ann; Woolford, Alison Jo-Anne; Wrigley, Gail; Hubbard, Roderick E.; Davies, Gideon; O'Brien, Peter; Wu, Liang |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 5.6368 ± 0.0005 Å |
| b | 11.7599 ± 0.0008 Å |
| c | 15.6467 ± 0.0012 Å |
| α | 68.397 ± 0.007° |
| β | 86.839 ± 0.007° |
| γ | 87.855 ± 0.006° |
| Cell volume | 962.71 ± 0.14 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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 |
|---|---|---|---|
| 302195 (current) | 2025-09-20 | cif/ Adding structures of 1575833, 1575834 via cif-deposit CGI script. |
1575834.cif |
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Users of the data should acknowledge the original authors of the
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