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Information card for entry 8105071
Preview
| Coordinates | 8105071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 Br F N O4 |
|---|---|
| Calculated formula | C16 H21 Br F N O4 |
| SMILES | Brc1ccc(c(c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)F |
| Title of publication | The crystal structure of tert-butyl (tert-butoxy(oxo)methyl)(5-bromo-2-fluorophenyl)carbamate, C16H21BrFNO4 |
| Authors of publication | Ji, Chun; Qin, Yu-Mei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 245 - 246 |
| a | 9.0896 ± 0.0004 Å |
| b | 10.8609 ± 0.0004 Å |
| c | 18.5637 ± 0.0008 Å |
| α | 90° |
| β | 99.505 ± 0.001° |
| γ | 90° |
| Cell volume | 1807.47 ± 0.13 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 6 |
| 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274685 (current) | 2022-04-26 | cif/ Adding structures of 8105071 via cif-deposit CGI script. |
8105071.cif |
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Users of the data should acknowledge the original authors of the
structural data.