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Information card for entry 2243361
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| Coordinates | 2243361.cif |
|---|---|
| Structure factors | 2243361.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(<i>Z</i>)-2-(2<i>H</i>-1,3,2-Benzodioxaborol-2-yl)-2-phenylethenyl]-<i>N</i>-(propan-2-yl)aniline |
|---|---|
| Formula | C23 H22 B N O2 |
| Calculated formula | C23 H22 B N O2 |
| SMILES | O1c2ccccc2OB1/C(=C/N(C(C)C)c1ccccc1)c1ccccc1 |
| Title of publication | Structure of a push‒pull olefin prepared by ynamine hydroboration with a borandiol ester |
| Authors of publication | Gubler, Joël; Chen, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 710 - 714 |
| a | 17.854 ± 0.0011 Å |
| b | 11.5361 ± 0.0006 Å |
| c | 18.5366 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3817.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251008 (current) | 2020-04-22 | cif/ hkl/ Adding structures of 2243361 via cif-deposit CGI script. |
2243361.cif 2243361.hkl |
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Users of the data should acknowledge the original authors of the
structural data.