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Information card for entry 1554861
Preview
| Coordinates | 1554861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 B0.75 O2.25 |
|---|---|
| Calculated formula | C9 H11 B O3 |
| SMILES | c1ccccc1/C=C(CO)\B(O)O |
| Title of publication | Transition-metal-free borylation of propargylic alcohols: structurally variable synthesis in ionic liquid medium |
| Authors of publication | Bhavanarushi, Sangepu; Xu, Yin; Khan, Imran; Luo, Zhibin; Liu, Bin; Xie, Jimin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1895 |
| a | 6.4968 ± 0.0013 Å |
| b | 22.26 ± 0.005 Å |
| c | 7.1909 ± 0.0014 Å |
| α | 90° |
| β | 116.2 ± 0.03° |
| γ | 90° |
| Cell volume | 933.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238158 (current) | 2019-11-24 | cif/ Adding structures of 1554861 via cif-deposit CGI script. |
1554861.cif |
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