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Information card for entry 1545891
Preview
Coordinates | 1545891.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H30 N2 O2 S |
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Calculated formula | C33 H30 N2 O2 S |
SMILES | S(=O)(=O)(N(C1=C(CCC1c1c[nH]c2c1cccc2)c1ccccc1)Cc1ccccc1)c1ccc(cc1)C |
Title of publication | Regioselective Functionalization of Enamides at the α-Carbon via Unsymmetrical 2-Amidoallyl Cations. |
Authors of publication | Saputra, Mirza A.; Dange, Nitin S.; Cleveland, Alexander H.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 9 |
Pages of publication | 2414 - 2417 |
a | 12.193 ± 0.0005 Å |
b | 15.497 ± 0.0007 Å |
c | 28.3046 ± 0.0013 Å |
α | 90° |
β | 93.718 ± 0.003° |
γ | 90° |
Cell volume | 5337 ± 0.4 Å3 |
Cell temperature | 90 ± 0.5 K |
Ambient diffraction temperature | 90 ± 0.5 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0689 |
Residual factor for significantly intense reflections | 0.0618 |
Weighted residual factors for significantly intense reflections | 0.1605 |
Weighted residual factors for all reflections included in the refinement | 0.1649 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
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/1545891.html
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Users of the data should acknowledge the original authors of the
structural data.