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Information card for entry 4109107
Preview
| Coordinates | 4109107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H33 B O8 |
|---|---|
| Calculated formula | C25 H33 B O8 |
| SMILES | C(=O)(c1ccccc1)OC[C@@H]([C@@H]1C(=C)CC(C1)(C(=O)OC)C(=O)OC)B1OC(C(C)(C)O1)(C)C.C(=O)(c1ccccc1)OC[C@H]([C@H]1C(=C)CC(C1)(C(=O)OC)C(=O)OC)B1OC(C(C)(C)O1)(C)C |
| Title of publication | Pd-Catalyzed Borylative Cyclization of 1,6-Enynes |
| Authors of publication | Juan Marco-Martínez; Verónica López-Carrillo; Elena Buñuel; Raquel Simancas; Diego J. Cárdenas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1874 - 1875 |
| a | 11.9275 ± 0.0003 Å |
| b | 6.0749 ± 0.0002 Å |
| c | 34.473 ± 0.0008 Å |
| α | 90° |
| β | 93.038 ± 0.002° |
| γ | 90° |
| Cell volume | 2494.35 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0748 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4109107.cif |
| 178837 | 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 4/10/91. |
4109107.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109107.cif |
| 57859 | 2012-05-22 | cif/ Adding structures of 4109107 via cif-deposit CGI script. |
4109107.cif |
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Users of the data should acknowledge the original authors of the
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