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Information card for entry 1549853
Preview
| Coordinates | 1549853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 Br N2 O3 |
|---|---|
| Calculated formula | C19 H15 Br N2 O3 |
| SMILES | Brc1c(C(CC#CC)(C#N)c2ccc(cc2)OC)ccc(c1)N(=O)=O |
| Title of publication | Transition metal-free direct dehydrogenative arylation of activated C(sp<sup>3</sup>)-H bonds: synthetic ambit and DFT reactivity predictions. |
| Authors of publication | Lovato, Kaitlyn; Guo, Lirong; Xu, Qing-Long; Liu, Fengting; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László; Gao, Hongyin |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 41 |
| Pages of publication | 7992 - 7999 |
| a | 10.499 ± 0.003 Å |
| b | 20.581 ± 0.006 Å |
| c | 8.367 ± 0.002 Å |
| α | 90° |
| β | 108.054 ± 0.003° |
| γ | 90° |
| Cell volume | 1718.9 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 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 | 0.0796 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549853.cif |
| 228667 | 2019-11-17 | cif/ Updating files of 1549853, 1549854 Original log message: Adding full bibliography for 1549853--1549854.cif. |
1549853.cif |
| 210185 | 2018-08-28 | cif/ Adding structures of 1549853, 1549854 via cif-deposit CGI script. |
1549853.cif |
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Users of the data should acknowledge the original authors of the
structural data.