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Information card for entry 4027874
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Coordinates | 4027874.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [1S,1'S,2'S,1''R,(S)S] - N-[1-(2'-{1''-Cyano-1''-[2-(p-tolyl sulfinyl)phenyl]ethyl}-5'-oxocyclopentyl)-1-(phenyl)methyl-p-toluenesulfonamide |
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Formula | C35 H34 N2 O4 S2 |
Calculated formula | C35 H34 N2 O4 S2 |
SMILES | S(c1ccc(C)cc1)(c1ccccc1[C@](C#N)(C)[C@@H]1CCC(=O)[C@H]1[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)=O.S(c1ccc(C)cc1)(c1ccccc1[C@@](C#N)(C)[C@H]1CCC(=O)[C@@H]1[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)=O |
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 | 18.156 ± 0.004 Å |
b | 10.473 ± 0.002 Å |
c | 16.106 ± 0.004 Å |
α | 90° |
β | 98.386 ± 0.012° |
γ | 90° |
Cell volume | 3029.8 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0769 |
Residual factor for significantly intense reflections | 0.0446 |
Weighted residual factors for significantly intense reflections | 0.1084 |
Weighted residual factors for all reflections included in the refinement | 0.1321 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027874.html
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