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Information card for entry 1519877
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| Coordinates | 1519877.cif |
|---|---|
| External links | PubChem |
| Chemical name | 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine |
|---|---|
| Formula | C12 H17 B O4 S |
| Calculated formula | C12 H17 B O4 S |
| SMILES | c1(c2c(cs1)OCCO2)B1OC(C(C)(C)O1)(C)C |
| Title of publication | 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine |
| Authors of publication | Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2007 |
| Pages of publication | 285 |
| a | 7.817 ± 0.0003 Å |
| b | 9.2412 ± 0.0002 Å |
| c | 10.0613 ± 0.0003 Å |
| α | 85.45 ± 0.002° |
| β | 67.97 ± 0.002° |
| γ | 79.532 ± 0.002° |
| Cell volume | 662.48 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519877.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519877.cif |
| 137210 | 2015-05-22 | cif/ Adding structures of 1519877 via cif-deposit CGI script. |
1519877.cif |
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Users of the data should acknowledge the original authors of the
structural data.