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Information card for entry 4027876
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Coordinates | 4027876.cif |
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Original paper (by DOI) | HTML |
Chemical name | (2R,1'S,2'R)-2-(2'-Methyl-3'-oxocyclopentyl)-2-[2-(p-tolylsulfonyl)- phenyl]propanenitrile |
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Formula | C22 H23 N O3 S |
Calculated formula | C22 H23 N O3 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)c1ccccc1[C@@](C#N)(C)[C@H]1CCC(=O)[C@@H]1C |
Title of publication | Use of Lithiated Chiralo-Sulfinylbenzyl Carbanions for the One-Pot Building of Linear Fragments Containing up to Four Connected Stereocenters |
Authors of publication | José Luis García Ruano; Esther Torrente; Ana M. Martín-Castro |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 647 - 657 |
a | 8.7205 ± 0.0004 Å |
b | 8.3352 ± 0.0003 Å |
c | 26.3932 ± 0.001 Å |
α | 90° |
β | 98.68 ± 0.002° |
γ | 90° |
Cell volume | 1896.47 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0522 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.127 |
Weighted residual factors for all reflections included in the refinement | 0.1286 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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