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Information card for entry 4517572
Preview
| Coordinates | 4517572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H32 N2 O2 Si |
|---|---|
| Calculated formula | C23 H32 N2 O2 Si |
| SMILES | [Si](C#Cc1c(C(=O)c2n(ccn2)C)cc(OC)cc1)(C(C)C)(C(C)C)C(C)C |
| Title of publication | The Iridium(III)-Catalyzed Direct C(sp2)– and C(sp3)–H Alkynylation of 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full Catalytic Cycle |
| Authors of publication | Mahato, Sanjit K.; Chatani, Naoto |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 5173 - 5178 |
| a | 20.4075 ± 0.0004 Å |
| b | 8.0569 ± 0.0002 Å |
| c | 14.2212 ± 0.0003 Å |
| α | 90° |
| β | 103.892 ± 0.002° |
| γ | 90° |
| Cell volume | 2269.87 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.2409 |
| Weighted residual factors for all reflections included in the refinement | 0.2485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4517572.cif |
| 257008 | 2020-10-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517572.cif |
| 251422 | 2020-05-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517572.cif |
| 250845 | 2020-04-16 | cif/ Adding structures of 4517572 via cif-deposit CGI script. |
4517572.cif |
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Users of the data should acknowledge the original authors of the
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