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Information card for entry 4108786
Preview
| Coordinates | 4108786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 B N O3 |
|---|---|
| Calculated formula | C25 H18 B N O3 |
| SMILES | c12c(c3ccccc3cc1)C(c1ccccc1)=[N]1CC(=O)O[B]1(c1ccccc1)O2 |
| Title of publication | Enantioselective Preparation of a Stable Boronate Complex Stereogenic Only at Boron |
| Authors of publication | Peter F. Kaiser; Jonathan M. White; Craig A. Hutton |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 16450 - 16451 |
| a | 5.936 ± 0.003 Å |
| b | 10.222 ± 0.005 Å |
| c | 16.668 ± 0.009 Å |
| α | 99.372 ± 0.01° |
| β | 95.847 ± 0.009° |
| γ | 98.583 ± 0.012° |
| Cell volume | 978.4 ± 0.9 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1157 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.845 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108786.cif |
| 178833 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87. |
4108786.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108786.cif |
| 57156 | 2012-05-17 | cif/ Adding structures of 4108786 via cif-deposit CGI script. |
4108786.cif |
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Users of the data should acknowledge the original authors of the
structural data.