Information card for entry 1504593

Structure parameters

• Chemical name: (Sp,Ss)*-4-benzylsulfinyl-[2.2]-paracyclophane
• Formula: C23 H22 O S
• Calculated formula: C23 H22 O S
• SMILES: S(c1c2ccc(c1)CCc1ccc(cc1)CC2)(Cc1ccccc1)=O
• Title of publication: An efficient and straightforward access to sulfur substituted [2.2]paracyclophanes: application to stereoselective sulfenate salt alkylation.
• Authors of publication: Lohier, Jean-François; Foucoin, Florian; Jaffrès, Paul-Alain; Garcia, José I; Sopková-de Oliveira Santos, Jana; Perrio, Stéphane; Metzner, Patrick
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1271 - 1274
• a: 11.0748 ± 0.0002 Å
• b: 13.0716 ± 0.0003 Å
• c: 25.1947 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3647.32 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No