Information card for entry 4027873

Structure parameters

• Chemical name: [2R,1'S,2'S,1''R,(S)S] -2-[2'-(1''-Hydroxyisopropyl)-3'-oxocyclopentyl]- 2-[2-(p-tolylsulfinyl)phenyl]propanenitrile
• Formula: C25 H29 N O3 S
• Calculated formula: C25 H29 N O3 S
• SMILES: S(c1ccc(cc1)C)(c1ccccc1[C@@](C#N)(C)[C@H]1CCC(=O)[C@@H]1[C@H](C(C)C)O)=O.S(c1ccc(cc1)C)(c1ccccc1[C@](C#N)(C)[C@@H]1CCC(=O)[C@H]1[C@@H](C(C)C)O)=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: 8.0076 ± 0.0003 Å
• b: 10.9331 ± 0.0005 Å
• c: 12.8196 ± 0.0006 Å
• α: 81.88 ± 0.002°
• β: 89.829 ± 0.002°
• γ: 75.752 ± 0.002°
• Cell volume: 1076.31 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No