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Information card for entry 7121181
Preview
| Coordinates | 7121181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br N S |
|---|---|
| Calculated formula | C14 H10 Br N S |
| SMILES | Brc1ccc(Cc2sc3c(n2)cccc3)cc1 |
| Title of publication | Controllable assembly of the benzothiazole framework using a C[triple bond, length as m-dash]C triple bond as a one-carbon synthon. |
| Authors of publication | Huang, Yubing; Yan, Donghao; Wang, Xu; Zhou, Peiqi; Wu, Wanqing; Jiang, Huanfeng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 14 |
| Pages of publication | 1742 - 1745 |
| a | 6.634 ± 0.0003 Å |
| b | 9.3287 ± 0.0003 Å |
| c | 9.7895 ± 0.0002 Å |
| α | 82.039 ± 0.002° |
| β | 85.191 ± 0.003° |
| γ | 89.175 ± 0.003° |
| Cell volume | 597.89 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228390 (current) | 2019-11-17 | cif/ Updating files of 7121181 Original log message: Adding full bibliography for 7121181.cif. |
7121181.cif |
| 205517 | 2018-01-24 | cif/ Adding structures of 7121181 via cif-deposit CGI script. |
7121181.cif |
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Users of the data should acknowledge the original authors of the
structural data.