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Information card for entry 1549434
Preview
| Coordinates | 1549434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 Br N O2 |
|---|---|
| Calculated formula | C8 H12 Br N O2 |
| Title of publication | Synthesis and applications of highly functionalized 1-halo-3-substituted bicyclo[1.1.1]pentanes. |
| Authors of publication | Caputo, Dimitri F. J.; Arroniz, Carlos; Dürr, Alexander B; Mousseau, James J.; Stepan, Antonia F.; Mansfield, Steven J.; Anderson, Edward A. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 23 |
| Pages of publication | 5295 - 5300 |
| a | 7.0213 ± 0.0003 Å |
| b | 11.7894 ± 0.0005 Å |
| c | 12.2156 ± 0.0005 Å |
| α | 72.797 ± 0.004° |
| β | 86.293 ± 0.004° |
| γ | 89.879 ± 0.003° |
| Cell volume | 963.76 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for all reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228830 (current) | 2019-11-17 | cif/ Updating files of 1549433, 1549434, 1549435, 1549436, 1549437 Original log message: Adding full bibliography for 1549433--1549437.cif. |
1549434.cif |
| 207876 | 2018-05-21 | cif/ Adding structures of 1549433, 1549434, 1549435, 1549436, 1549437 via cif-deposit CGI script. |
1549434.cif |
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Users of the data should acknowledge the original authors of the
structural data.