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Information card for entry 1554909
Preview
| Coordinates | 1554909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 B N O2 |
|---|---|
| Calculated formula | C21 H24 B N O2 |
| SMILES | B1(OC(C(O1)(C)C)(C)C)c1ccc2ccn(c2c1c1ccccc1)C |
| Title of publication | Platinum(0)-Catalyzed Indolyne Insertion into Bis(pinacolato)diboron Followed by Site-Selective Suzuki-Miyaura Cross-Coupling. |
| Authors of publication | Pareek, Manish; Fallon, Thomas; Oestreich, Martin |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2082 - 2085 |
| a | 9.82013 ± 0.00019 Å |
| b | 15.1033 ± 0.0003 Å |
| c | 12.9881 ± 0.0002 Å |
| α | 90° |
| β | 93.8267 ± 0.0017° |
| γ | 90° |
| Cell volume | 1922.05 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554909.cif |
| 238199 | 2019-11-24 | cif/ Adding structures of 1554909 via cif-deposit CGI script. |
1554909.cif |
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Users of the data should acknowledge the original authors of the
structural data.