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Information card for entry 7246956
Preview
| Coordinates | 7246956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H21 N O3 |
|---|---|
| Calculated formula | C22 H21 N O3 |
| SMILES | C(C)(C)(C)OC(=O)CCc1ccc2c(c1)c1c(c3c(cccc3)nc1)o2 |
| Title of publication | A phosphine free, inorganic base free, one-pot tandem Mizoroki–Heck olefination/direct arylation/hydrogenation sequence, to give multicyclic alkylated heteroarenes |
| Authors of publication | Kehoe, Roberta A.; Light, Mark E.; Jones, David J.; McGlacken, Gerard P. |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 14 |
| Pages of publication | 5654 - 5660 |
| a | 19.3497 ± 0.0007 Å |
| b | 7.1784 ± 0.0002 Å |
| c | 12.8947 ± 0.0005 Å |
| α | 90° |
| β | 103.665 ± 0.004° |
| γ | 90° |
| Cell volume | 1740.37 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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 |
|---|---|---|---|
| 286149 (current) | 2023-09-05 | cif/ Updating files of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 Original log message: Adding full bibliography for 7246950--7246958.cif. |
7246956.cif |
| 284723 | 2023-06-30 | cif/ Adding structures of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 via cif-deposit CGI script. |
7246956.cif |
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Users of the data should acknowledge the original authors of the
structural data.