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Information card for entry 4030612
Preview
| Coordinates | 4030612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H17 Br N2 O2 |
|---|---|
| Calculated formula | C11 H17 Br N2 O2 |
| SMILES | C1(C=C(CCC1)N=NC(=O)OC(C)(C)C)Br |
| Title of publication | Experimental Studies on the Selective β-C-H Halogenation of Enones. |
| Authors of publication | Huber, Tatjana; Kaiser, Daniel; Rickmeier, Jens; Magauer, Thomas |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2281 - 2294 |
| a | 5.909 ± 0.002 Å |
| b | 9.42 ± 0.003 Å |
| c | 12.251 ± 0.004 Å |
| α | 97.002 ± 0.01° |
| β | 92.212 ± 0.009° |
| γ | 103.538 ± 0.01° |
| Cell volume | 656.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1943 |
| Residual factor for significantly intense reflections | 0.1051 |
| Weighted residual factors for significantly intense reflections | 0.2586 |
| Weighted residual factors for all reflections included in the refinement | 0.3029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178485 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030612.cif |
| 132919 | 2015-03-04 | cif/ Updating files of 4030612 Original log message: Adding full bibliography for 4030612.cif. |
4030612.cif |
| 131166 | 2015-02-05 | cif/ Adding structures of 4030612 via cif-deposit CGI script. |
4030612.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.