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Information card for entry 7113363
Preview
| Coordinates | 7113363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H25 Br O6 S2 |
|---|---|
| Calculated formula | C28 H25 Br O6 S2 |
| SMILES | Brc1ccc(cc1)[C@@H]1C(=C[C@@]2(S(=O)(=O)c3ccccc3)C[C@]2(C1)C(=O)OCC)S(=O)(=O)c1ccccc1.Brc1ccc(cc1)[C@H]1C(=C[C@]2(S(=O)(=O)c3ccccc3)C[C@@]2(C1)C(=O)OCC)S(=O)(=O)c1ccccc1 |
| Title of publication | Phosphine-catalyzed sequential annulation domino reaction: rapid construction of bicyclo[4.1.0]heptene skeletons |
| Authors of publication | Zheng, Jie; Huang, You; Li, Zhengming |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 5710 - 5713 |
| a | 9.536 ± 0.006 Å |
| b | 16.366 ± 0.011 Å |
| c | 16.808 ± 0.011 Å |
| α | 90° |
| β | 95.474 ± 0.013° |
| γ | 90° |
| Cell volume | 2611 ± 3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113363.cif |
| 210987 | 2018-09-15 | cif/7/11/33/ Updating bibliography in entries 7113363. |
7113363.cif |
| 180247 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33. |
7113363.cif |
| 114543 | 2014-05-26 | cif/ Adding structures of 7113363 via cif-deposit CGI script. |
7113363.cif |
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Users of the data should acknowledge the original authors of the
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