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Information card for entry 4121693
Preview
| Coordinates | 4121693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H36 N O3 |
|---|---|
| Calculated formula | C31 H36 N O3 |
| Title of publication | Cross-Dehydrogenative Couplings between Indoles and β-Keto Esters: Ligand-Assisted Ligand Tautomerization and Dehydrogenation via a Proton-Assisted Electron Transfer to Pd(II). |
| Authors of publication | Leskinen, Mikko V.; Madarász, Adám; Yip, Kai-Tai; Vuorinen, Aini; Pápai, Imre; Neuvonen, Antti J.; Pihko, Petri M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 17 |
| Pages of publication | 6453 - 6462 |
| a | 8.0015 ± 0.0008 Å |
| b | 10.3219 ± 0.001 Å |
| c | 34.795 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2873.7 ± 0.5 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1308 |
| Residual factor for significantly intense reflections | 0.1074 |
| Weighted residual factors for significantly intense reflections | 0.275 |
| Weighted residual factors for all reflections included in the refinement | 0.3025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179018 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121693.cif |
| 112749 | 2014-05-04 | cif/ Updating files of 4121693, 4121694 Original log message: Adding full bibliography for 4121693--4121694.cif. |
4121693.cif |
| 109599 | 2014-04-17 | cif/ Adding structures of 4121693 via cif-deposit CGI script. |
4121693.cif |
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Users of the data should acknowledge the original authors of the
structural data.