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Information card for entry 1503592
Preview
Coordinates | 1503592.cif |
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Original paper (by DOI) | HTML |
Formula | C23.5 H33 Cl I N O6 |
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Calculated formula | C23.5 H33 Cl I N O6 |
SMILES | Ic1c(O[C@H]([C@@]2(N([C@H](OC2)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)C=C)cccc1.ClCCl |
Title of publication | Remote stereocontrol in [3,3]-sigmatropic rearrangements: application to the total synthesis of the immunosuppressant mycestericin g. |
Authors of publication | Fairhurst, Nathan W. G.; Mahon, Mary F.; Munday, Rachel H.; Carbery, David R. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 3 |
Pages of publication | 756 - 759 |
a | 10.9498 ± 0.0002 Å |
b | 10.9498 ± 0.0002 Å |
c | 77.5761 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 8055.1 ± 0.3 Å3 |
Cell temperature | 240 ± 2 K |
Ambient diffraction temperature | 240 ± 2 K |
Number of distinct elements | 6 |
Space group number | 169 |
Hermann-Mauguin space group symbol | P 61 |
Hall space group symbol | P 61 |
Residual factor for all reflections | 0.0533 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1283 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1503592.html
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Users of the data should acknowledge the original authors of the
structural data.