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Information card for entry 4514617
Preview
| Coordinates | 4514617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H25 N2 O2 |
|---|---|
| Calculated formula | C24 H25 N2 O2 |
| SMILES | Oc1ccc(c(C(=C)CCCCC)c1)CC(=O)Nc1c2ncccc2ccc1 |
| Title of publication | Orthogonal Selectivity in C‒H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution |
| Authors of publication | Agasti, Soumitra; Mondal, Bhaskar; Achar, Tapas Kumar; Sinha, Soumya Kumar; Sarala Suseelan, Anjana; Szabo, Kalman J.; Schoenebeck, Franziska; Maiti, Debabrata |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9606 |
| a | 8.8691 ± 0.0005 Å |
| b | 10.1304 ± 0.0006 Å |
| c | 12.2386 ± 0.0008 Å |
| α | 105.617 ± 0.005° |
| β | 100.765 ± 0.005° |
| γ | 93.916 ± 0.005° |
| Cell volume | 1032.17 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258458 (current) | 2020-10-19 | cif/4 Fixing Z values and formulae |
4514617.cif |
| 219803 | 2019-10-28 | cif/ Adding structures of 4514617 via cif-deposit CGI script. |
4514617.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.