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Information card for entry 7231898
Preview
| Coordinates | 7231898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N2 O |
|---|---|
| Calculated formula | C16 H12 N2 O |
| Title of publication | Catalyst-free ambient temperature synthesis of isoquinoline-fused benzimidazoles from 2-alkynylbenzaldehydes via alkyne hydroamination |
| Authors of publication | Mishra, Manisha; Twardy, Dylan; Ellstrom, Clifford; Wheeler, Kraig A.; Dembinski, Roman; Török, Béla |
| Journal of publication | Green Chemistry |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 1 |
| Pages of publication | 99 |
| a | 3.9878 ± 0.0002 Å |
| b | 12.0606 ± 0.0007 Å |
| c | 24.7189 ± 0.0014 Å |
| α | 90° |
| β | 93.93 ± 0.003° |
| γ | 90° |
| Cell volume | 1186.07 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| 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 |
|---|---|---|---|
| 224598 (current) | 2019-11-08 | cif/ Updating files of 7231898, 7231899 Original log message: Adding full bibliography for 7231898--7231899.cif. |
7231898.cif |
| 212236 | 2018-11-29 | cif/ Adding structures of 7231898, 7231899 via cif-deposit CGI script. |
7231898.cif |
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Users of the data should acknowledge the original authors of the
structural data.