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Information card for entry 1558874
Preview
| Coordinates | 1558874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H43 Cl F3 N3 O4 |
|---|---|
| Calculated formula | C27 H43 Cl F3 N3 O4 |
| Title of publication | Aryl urea substituted fatty acids: a new class of protonophoric mitochondrial uncoupler that utilises a synthetic anion transporter |
| Authors of publication | Rawling, Tristan; MacDermott-Opeskin, Hugo; Roseblade, Ariane; Pazderka, Curtis; Clarke, Callum; Bourget, Kirsi; Wu, Xin; Lewis, William; Noble, Benjamin; Gale, Philip A.; O'Mara, Megan L.; Cranfield, Charles; Murray, Michael |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 10.4481 ± 0.0003 Å |
| b | 13.0857 ± 0.0004 Å |
| c | 21.6967 ± 0.0008 Å |
| α | 90.279 ± 0.003° |
| β | 98.533 ± 0.003° |
| γ | 100.758 ± 0.002° |
| Cell volume | 2880.37 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| 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. |
1558874.cif |
| 255463 | 2020-08-20 | cif/ Adding structures of 1558873, 1558874 via cif-deposit CGI script. |
1558874.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.