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Information card for entry 4517573
Preview
| Coordinates | 4517573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H36 N2 O3 S Si |
|---|---|
| Calculated formula | C27 H36 N2 O3 S Si |
| SMILES | s1c(c(c2ccccc12)CC(=O)C1(O[Si](CC)(CC)CC)CCCCC1)C(=O)c1nccn1C |
| 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 | 8.2563 ± 0.0005 Å |
| b | 8.5661 ± 0.0004 Å |
| c | 19.6108 ± 0.0011 Å |
| α | 78.098 ± 0.004° |
| β | 89.653 ± 0.005° |
| γ | 71.445 ± 0.005° |
| Cell volume | 1283.94 ± 0.13 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1747 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4517573.cif |
| 257008 | 2020-10-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517573.cif |
| 251422 | 2020-05-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517573.cif |
| 250846 | 2020-04-16 | cif/ Adding structures of 4517573 via cif-deposit CGI script. |
4517573.cif |
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Users of the data should acknowledge the original authors of the
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