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Information card for entry 1550259
Preview
| Coordinates | 1550259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H15 B N2 O2 |
|---|---|
| Calculated formula | C9 H15 B N2 O2 |
| SMILES | O=C1OCCC1[BH2]=C1N(C=CN1C)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 | 8.6843 ± 0.0003 Å |
| b | 10.1231 ± 0.0002 Å |
| c | 12.0573 ± 0.0003 Å |
| α | 90° |
| β | 100.885 ± 0.003° |
| γ | 90° |
| Cell volume | 1040.91 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.1562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| 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. |
1550259.cif |
| 212049 | 2018-11-20 | cif/ Adding structures of 1550255, 1550256, 1550257, 1550258, 1550259, 1550260 via cif-deposit CGI script. |
1550259.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.