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Information card for entry 1550255
Preview
| Coordinates | 1550255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H21 B N2 O2 |
|---|---|
| Calculated formula | C14 H21 B N2 O2 |
| SMILES | O(C(=O)C(CC)[BH2]=C1N(c2c(N1C)cccc2)C)C |
| Title of publication | Reductive α-borylation of α,β-unsaturated esters using NHC-BH3 activated by I2 as a metal-free route to α-boryl esters. |
| Authors of publication | Radcliffe, James; Fasano, Valerio; Adams, Ralph W.; You, Peiran; Ingleson, Michael James |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 22.1499 ± 0.0009 Å |
| b | 7.8915 ± 0.0002 Å |
| c | 17.5288 ± 0.0006 Å |
| α | 90° |
| β | 111.175 ± 0.004° |
| γ | 90° |
| Cell volume | 2857.09 ± 0.19 Å3 |
| Cell temperature | 149.9 ± 0.3 K |
| Ambient diffraction temperature | 149.9 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1550255.cif |
| 212049 | 2018-11-20 | cif/ Adding structures of 1550255, 1550256, 1550257, 1550258, 1550259, 1550260 via cif-deposit CGI script. |
1550255.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.