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Information card for entry 4025940
Preview
| Coordinates | 4025940.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]2CC[C@H](Br)[C@H](CC[C@H]12)OC(=O)c1c(F)c(F)c(F)c(F)c1.O1[C@H]2CC[C@@H](Br)[C@@H](CC[C@@H]12)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 | 7.08444 ± 0.0001 Å |
| b | 13.3213 ± 0.0002 Å |
| c | 31.0102 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2926.56 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
4025940.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. |
4025940.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025940.cif |
| 37349 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025940 via cif-deposit CGI script. |
4025940.cif |
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Users of the data should acknowledge the original authors of the
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