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Information card for entry 1515886
Preview
| Coordinates | 1515886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 Br N O2 S |
|---|---|
| Calculated formula | C22 H20 Br N O2 S |
| SMILES | Brc1ccc(cc1)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](C=C)c1ccccc1.Brc1ccc(cc1)S(=O)(=O)N[C@H](c1ccccc1)[C@H](C=C)c1ccccc1 |
| Title of publication | Stereoselective allylboration of imines and indoles under mild conditions. An in situ E/Z isomerization of imines by allylboroxines |
| Authors of publication | Alam, Rauful; Das, Arindam; Huang, Genping; Eriksson, Lars; Himo, Fahmi; Szabó, Kálmán J. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 2732 |
| a | 6.9028 ± 0.0018 Å |
| b | 11.787 ± 0.002 Å |
| c | 25.657 ± 0.012 Å |
| α | 89.74 ± 0.02° |
| β | 87.38 ± 0.03° |
| γ | 85.551 ± 0.018° |
| Cell volume | 2079.1 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2131 |
| Residual factor for significantly intense reflections | 0.1624 |
| Weighted residual factors for significantly intense reflections | 0.3726 |
| Weighted residual factors for all reflections included in the refinement | 0.4133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.265 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515886.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1515886.cif |
| 116151 | 2014-06-07 | cif/ Updating files of 1515885, 1515886, 1515887 Original log message: Adding full bibliography for 1515885--1515887.cif. |
1515886.cif |
| 112294 | 2014-04-30 | cif/ Adding structures of 1515885, 1515886, 1515887 via cif-deposit CGI script. |
1515886.cif |
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Users of the data should acknowledge the original authors of the
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