Information card for entry 4027081

Structure parameters

• Formula: C28 H24 F2 O3 S2
• Calculated formula: C28 H24 F2 O3 S2
• SMILES: c1ccc(cc1)S(=O)(=O)C[C@H](c1ccc(cc1)F)[C@H](c1ccccc1S(c1ccc(cc1)C)=O)F
• Title of publication: Stereocontrolled Fluorobenzylation of Vinyl Sulfones and α,β-Unsaturated Esters Mediated by a Remote Sulfinyl Group. Synthesis of Functionalized Enantiomerically Pure Benzylic Fluorides
• Authors of publication: José Luis García Ruano; José Antonio Fernández-Salas; M. Carmen Maestro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2893 - 2900
• a: 5.488 ± 0.0004 Å
• b: 15.46 ± 0.001 Å
• c: 28.8777 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2450.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No