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Information card for entry 4133643
Preview
| Coordinates | 4133643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | halohydrin |
|---|---|
| Formula | C17 H17 Br2 N3 O5 |
| Calculated formula | C17 H17 Br2 N3 O5 |
| Title of publication | Enantioselective Synthesis of Isocarbostyril Alkaloids and Analogs Using Catalytic Dearomative Functionalization of Benzene. |
| Authors of publication | Bingham, Tanner W.; Hernandez, Lucas W.; Olson, Daniel G.; Svec, Riley L.; Hergenrother, Paul J.; Sarlah, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 1 |
| Pages of publication | 657 - 670 |
| a | 8.6131 ± 0.0002 Å |
| b | 13.0876 ± 0.0004 Å |
| c | 16.5039 ± 0.0005 Å |
| α | 90° |
| β | 97.683 ± 0.001° |
| γ | 90° |
| Cell volume | 1843.7 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243382 (current) | 2019-11-26 | cif/ Adding structures of 4133643 via cif-deposit CGI script. |
4133643.cif |
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Users of the data should acknowledge the original authors of the
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