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Information card for entry 1557055
Preview
| Coordinates | 1557055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H21 B Cl2 O2 |
|---|---|
| Calculated formula | C20 H21 B Cl2 O2 |
| SMILES | Clc1ccc(/C=C(/B2OC(C(O2)(C)C)(C)C)c2ccc(Cl)cc2)cc1 |
| Title of publication | Hydroboration of internal alkynes catalyzed by FeH(CO)(NO)(PPh3)2: a case of boron-source controlled regioselectivity |
| Authors of publication | Rami, Fabian; Bächtle, Franziska; Plietker, Bernd |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 1492 - 1497 |
| a | 27.001 ± 0.0012 Å |
| b | 6.0841 ± 0.0003 Å |
| c | 25.1455 ± 0.0011 Å |
| α | 90° |
| β | 108.298 ± 0.002° |
| γ | 90° |
| Cell volume | 3922 ± 0.3 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265223 (current) | 2021-05-14 | cif/1/55/70/ (antanas@kurmis) Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 1557055-1557057. |
1557055.cif |
| 257211 | 2020-10-06 | cif/ Updating files of 1557055, 1557056, 1557057 Original log message: Adding full bibliography for 1557055--1557057.cif. |
1557055.cif |
| 250146 | 2020-04-05 | cif/ Updating files of 1557055, 1557056, 1557057 Original log message: Adding full bibliography for 1557055--1557057.cif. |
1557055.cif |
| 246927 | 2020-01-17 | cif/ Adding structures of 1557055, 1557056, 1557057 via cif-deposit CGI script. |
1557055.cif |
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Users of the data should acknowledge the original authors of the
structural data.