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Information card for entry 4121763
Preview
Coordinates | 4121763.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H20 Br N O3 |
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Calculated formula | C15 H20 Br N O3 |
SMILES | [C@@H](O/C=C\C)(NC(=O)OC(C)(C)C)c1ccc(cc1)Br |
Title of publication | Mechanistic studies of highly enantio- and diastereoselective aza-petasis-ferrier rearrangement catalyzed by chiral phosphoric Acid. |
Authors of publication | Terada, Masahiro; Komuro, Takazumi; Toda, Yasunori; Korenaga, Toshinobu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 19 |
Pages of publication | 7044 - 7057 |
a | 19.774 ± 0.006 Å |
b | 5.1185 ± 0.0015 Å |
c | 17.225 ± 0.005 Å |
α | 90° |
β | 113.152 ± 0.004° |
γ | 90° |
Cell volume | 1603 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0338 |
Residual factor for significantly intense reflections | 0.0304 |
Weighted residual factors for significantly intense reflections | 0.0702 |
Weighted residual factors for all reflections included in the refinement | 0.0714 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4121763.html
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