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Information card for entry 1507994
Preview
| Coordinates | 1507994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H29 B2 Br N2 O4 |
|---|---|
| Calculated formula | C26 H29 B2 Br N2 O4 |
| SMILES | Brc1c(COC(=O)C[C@@H](B2OC(C(O2)(C)C)(C)C)B2Nc3c4c(N2)cccc4ccc3)cccc1 |
| Title of publication | Enantioselective preparation and chemoselective cross-coupling of 1,1-diboron compounds. |
| Authors of publication | Lee, Jack Chang Hung; McDonald, Robert; Hall, Dennis G. |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | 894 - 899 |
| a | 9.058 ± 0.002 Å |
| b | 9.824 ± 0.002 Å |
| c | 14.734 ± 0.003 Å |
| α | 98.499 ± 0.002° |
| β | 96.322 ± 0.002° |
| γ | 92.204 ± 0.003° |
| Cell volume | 1286.8 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507994.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507994.cif |
| 176729 | 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. |
1507994.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507994.cif |
| 62540 | 2012-07-09 | cif/ Adding structures of 1507994 via cif-deposit CGI script. |
1507994.cif |
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Users of the data should acknowledge the original authors of the
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