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Information card for entry 1554408
Preview
| Coordinates | 1554408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 5-(5-bromo-2-hydroxybenzoyl) nicotinate |
|---|---|
| Formula | C14 H10 Br N O4 |
| Calculated formula | C14 H10 Br N O4 |
| Title of publication | Copper-catalyzed [3 + 2 + 1] annulation for functionalized pyridines as potent and dynamic UV absorbers |
| Authors of publication | Maezono, Shizuka Mei Bautista; Kim, Sung Hong; Lee, Yong Rok |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 23 |
| Pages of publication | 3368 |
| a | 7.5983 ± 0.0003 Å |
| b | 16.424 ± 0.0007 Å |
| c | 20.8458 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2601.44 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0607 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237206 (current) | 2019-11-24 | cif/ Adding structures of 1554408 via cif-deposit CGI script. |
1554408.cif |
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