Information card for entry 1520514

Structure parameters

• Formula: C20 H24 O4 S
• Calculated formula: C20 H24 O4 S
• SMILES: C[C@]1(CC[C@@H]([C@](C1)(c1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)O.C[C@@]1(CC[C@H]([C@@](C1)(c1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)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: 11.2988 ± 0.0018 Å
• b: 5.7063 ± 0.0009 Å
• c: 14.045 ± 0.002 Å
• α: 90°
• β: 102.129 ± 0.004°
• γ: 90°
• Cell volume: 885.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No