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Information card for entry 7116659
Preview
| Coordinates | 7116659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | murai-sp3-B-F |
|---|---|
| Chemical name | [N-(9-Borabicyclo[3.3.1]non-9-ylmethyl)-5-fluoropyridin-2-yl]-N-methylamine |
| Formula | C15 H22 B F N2 |
| Calculated formula | C15 H22 B F N2 |
| SMILES | Fc1c[n]2c(N(C)C[B]32C2CCCC3CCC2)cc1 |
| Title of publication | Rhenium-catalysed dehydrogenative borylation of primary and secondary C(sp^3^)-H bonds adjacent to a nitrogen atom |
| Authors of publication | Masahito Murai; Tetsuya Omura; Yoichiro Kuninobu; Kazuhiko Takai |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 4583 |
| a | 7.486 ± 0.007 Å |
| b | 9.564 ± 0.009 Å |
| c | 10.597 ± 0.011 Å |
| α | 75.8 ± 0.04° |
| β | 76.99 ± 0.04° |
| γ | 75.35 ± 0.04° |
| Cell volume | 700.8 ± 1.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116659.cif |
| 180280 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/66. |
7116659.cif |
| 132724 | 2015-03-04 | cif/ Adding structures of 7116659 via cif-deposit CGI script. |
7116659.cif |
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Users of the data should acknowledge the original authors of the
structural data.