Information card for entry 4027875

Structure parameters

• Chemical name: (2R,1'S)-2-(3'-Oxocyclopentyl)-2-[2-(p-tolylsulfonyl)phenyl]propanenitrile
• Formula: C21 H21 N O3 S
• Calculated formula: C21 H21 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1ccccc1[C@@](C#N)(C)[C@H]1CCC(=O)C1
• 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: 8.4418 ± 0.0014 Å
• b: 8.2966 ± 0.0015 Å
• c: 13.3072 ± 0.0019 Å
• α: 90°
• β: 107.831 ± 0.008°
• γ: 90°
• Cell volume: 887.2 ± 0.3 ų
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No