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Information card for entry 4514066
Preview
| Coordinates | 4514066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N3 O2 |
|---|---|
| Calculated formula | C18 H19 N3 O2 |
| SMILES | O=C(OCC)C(c1c2ccccc2n(c1)c1ncccn1)(C)C |
| Title of publication | Remote C6-Selective Ruthenium-Catalyzed C–H Alkylation of Indole Derivatives via σ-Activation |
| Authors of publication | Leitch, Jamie A.; McMullin, Claire L.; Mahon, Mary F.; Bhonoah, Yunas; Frost, Christopher G. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Pages of publication | 2616 |
| a | 8.2446 ± 0.0003 Å |
| b | 18.1585 ± 0.0006 Å |
| c | 10.6143 ± 0.0005 Å |
| α | 90° |
| β | 99.541 ± 0.004° |
| γ | 90° |
| Cell volume | 1567.08 ± 0.11 Å3 |
| Cell temperature | 150.03 ± 0.1 K |
| Ambient diffraction temperature | 150.03 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514066.cif |
| 194297 | 2017-03-17 | cif/ Adding structures of 4514066, 4514067 via cif-deposit CGI script. |
4514066.cif |
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Users of the data should acknowledge the original authors of the
structural data.