Information card for entry 1520515

Structure parameters

• Formula: C25 H29 N O5 S
• Calculated formula: C25 H29 N O5 S
• SMILES: [C@]12(C[C@@H]3CCCC([C@]3(C[C@@H]1S(=O)(=O)c1ccc(C)cc1)O2)(C)C)c1ccc(cc1)N(=O)=O.[C@@]12(C[C@H]3CCCC([C@@]3(C[C@H]1S(=O)(=O)c1ccc(C)cc1)O2)(C)C)c1ccc(cc1)N(=O)=O
• Title of publication: Synthesis of Substituted Benzenes via Bi(OTf)3-Mediated Intramolecular Carbonyl Allylation of α-Prenyl or α-Geranyl β-Arylketosulfones.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3142 - 3145
• a: 22.419 ± 0.008 Å
• b: 52.094 ± 0.018 Å
• c: 7.523 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8786 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No