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Information card for entry 4037331
Preview
Coordinates | 4037331.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H17 Br Cl N O2 |
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Calculated formula | C13 H17 Br Cl N O2 |
SMILES | O1[C@@H](C#N)C[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)C/C=C/[C@@H]1C |
Title of publication | Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation Fragmentations: Computational Modeling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C, and Marilzabicycloallene D. |
Authors of publication | Clarke, James; Bonney, Karl J.; Yaqoob, Muhammad; Solanki, Savade; Rzepa, Henry S.; White, Andrew J. P.; Millan, David S.; Braddock, D. Christopher |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 20 |
Pages of publication | 9539 - 9552 |
a | 9.9054 ± 0.00009 Å |
b | 16.3056 ± 0.00013 Å |
c | 17.66934 ± 0.00016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2853.84 ± 0.04 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0363 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for significantly intense reflections | 0.0713 |
Weighted residual factors for all reflections included in the refinement | 0.0746 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
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/4037331.html
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