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Information card for entry 4025934
Preview
Coordinates | 4025934.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H13 Br F4 O3 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025934.html
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Users of the data should acknowledge the original authors of the
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