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Information card for entry 4025934
Preview
| Coordinates | 4025934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 Br F4 O3 |
|---|---|
| Calculated formula | C15 H13 Br F4 O3 |
| SMILES | O1[C@H]2[C@H](Br)CC[C@@H]([C@@H]1CC2)OC(=O)c1c(F)c(F)c(F)c(F)c1.O1[C@@H]2[C@@H](Br)CC[C@H]([C@H]1CC2)OC(=O)c1c(F)c(F)c(F)c(F)c1 |
| Title of publication | Intramolecular Bromonium Ion Assisted Epoxide Ring-Opening: Capture of the Oxonium Ion with an Added External Nucleophile |
| Authors of publication | Karl J. Bonney; D. Christopher Braddock; Andrew J. P. White; Muhammad Yaqoob |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 97 - 104 |
| a | 6.57204 ± 0.00016 Å |
| b | 10.0357 ± 0.0004 Å |
| c | 11.8115 ± 0.0004 Å |
| α | 95.809 ± 0.003° |
| β | 94.674 ± 0.002° |
| γ | 105.721 ± 0.003° |
| Cell volume | 741.2 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0287 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025934.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025934.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025934.cif |
| 37343 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025934 via cif-deposit CGI script. |
4025934.cif |
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