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Information card for entry 1547805
Preview
| Coordinates | 1547805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H19.5 N3 O0.5 |
|---|---|
| Calculated formula | C21 H19.5 N3 O0.5 |
| SMILES | O.n1cccnc1NCC(C#Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Nickel-catalyzed difunctionalization of allyl moieties using organoboronic acids and halides with divergent regioselectivities. |
| Authors of publication | Li, Wanfang; Boon, Jie Kang; Zhao, Yu |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 600 - 607 |
| a | 35.5176 ± 0.0009 Å |
| b | 4.6594 ± 0.0001 Å |
| c | 23.3989 ± 0.0006 Å |
| α | 90° |
| β | 116.089 ± 0.001° |
| γ | 90° |
| Cell volume | 3477.76 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228869 (current) | 2019-11-17 | cif/ Updating files of 1547805 Original log message: Adding full bibliography for 1547805.cif. |
1547805.cif |
| 202366 | 2017-10-27 | cif/ Adding structures of 1547805 via cif-deposit CGI script. |
1547805.cif |
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Users of the data should acknowledge the original authors of the
structural data.