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Information card for entry 4025935
Preview
Coordinates | 4025935.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H16 Br N O5 |
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Calculated formula | C15 H16 Br N O5 |
SMILES | O1[C@H]2[C@H](Br)CC[C@@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)N(=O)=O.O1[C@@H]2[C@@H](Br)CC[C@H]1[C@H](CC2)OC(=O)c1ccc(cc1)N(=O)=O |
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 | 11.91851 ± 0.00014 Å |
b | 6.03915 ± 0.00009 Å |
c | 21.21 ± 0.0003 Å |
α | 90° |
β | 97.2047 ± 0.0012° |
γ | 90° |
Cell volume | 1514.59 ± 0.04 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0509 |
Residual factor for significantly intense reflections | 0.0363 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Weighted residual factors for all reflections included in the refinement | 0.0899 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4025935.html
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