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Information card for entry 4519375
Preview
| Coordinates | 4519375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H17 N3 O |
|---|---|
| Calculated formula | C15 H17 N3 O |
| SMILES | O=C(CCc1c(Nc2ncccn2)c(ccc1)C)C |
| Title of publication | Rhodium(III)-Catalyzed Oxidative C–H Alkylation of Aniline Derivatives with Allylic Alcohols To Produce β-Aryl Ketones |
| Authors of publication | Khake, Shrikant M.; Chatani, Naoto |
| Journal of publication | ACS Catalysis |
| Year of publication | 2022 |
| Pages of publication | 4394 - 4401 |
| a | 7.688 Å |
| b | 9.1076 Å |
| c | 10.6827 Å |
| α | 95.94° |
| β | 109.12° |
| γ | 110.396° |
| Cell volume | 642.108 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0918 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.2251 |
| Weighted residual factors for all reflections included in the refinement | 0.2565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274231 (current) | 2022-04-03 | cif/ Adding structures of 4519375 via cif-deposit CGI script. |
4519375.cif |
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Users of the data should acknowledge the original authors of the
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