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Information card for entry 1542349
Preview
| Coordinates | 1542349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 B N |
|---|---|
| Calculated formula | C22 H26 B N |
| SMILES | [B]12([n]3c(C=C1c1ccc(cc1)C)cccc3)C1CCCC2CCC1 |
| Title of publication | Pyridyl Directed Catalyst-Free trans-Hydroboration of Internal Alkynes. |
| Authors of publication | Yuan, Kang; Suzuki, Naoya; Mellerup, Soren K.; Wang, Xiang; Yamaguchi, Shigehiro; Wang, Suning |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 720 - 723 |
| a | 8.7114 ± 0.0003 Å |
| b | 9.6629 ± 0.0004 Å |
| c | 10.9661 ± 0.0005 Å |
| α | 107.461 ± 0.002° |
| β | 90.795 ± 0.002° |
| γ | 100.807 ± 0.002° |
| Cell volume | 862.52 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 175 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542349.cif |
| 177440 | 2016-03-04 | cif/ Updating files of 1542347, 1542348, 1542349, 1542350, 1542351 Original log message: Adding full bibliography for 1542347--1542351.cif. |
1542349.cif |
| 175380 | 2016-02-02 | cif/ Adding structures of 1542347, 1542348, 1542349, 1542350, 1542351 via cif-deposit CGI script. |
1542349.cif |
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Users of the data should acknowledge the original authors of the
structural data.