Information card for entry 1540617

Structure parameters

• Formula: C30 H26 O3 S
• Calculated formula: C30 H26 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(/C=C(c1ccccc1)\C)C(=O)c1ccc(cc1)c1ccccc1
• Title of publication: Bi(OTf)3 Mediated exo-Olefin Isomerization of α-Benzoyl β-Styrylsulfones.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5702 - 5705
• a: 14.188 ± 0.0006 Å
• b: 5.8892 ± 0.0003 Å
• c: 15.3276 ± 0.0006 Å
• α: 90°
• β: 103.795 ± 0.002°
• γ: 90°
• Cell volume: 1243.77 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No