Information card for entry 7113361

Structure parameters

• Formula: C24 H24 N O3 S
• Calculated formula: C24 H25 N O3 S
• SMILES: S(=O)(=O)(N1CC[C@H]([C@@H](c2ccccc2)C#C)[C@]21CCCC2=O)c1ccc(cc1)C
• Title of publication: Propargylic cation-induced intermolecular electrophilic addition-semipinacol rearrangement
• Authors of publication: Hui Shao; Xiao-Ming Zhang; Shao-Hua Wang; Fu-Min Zhang; Yong-Qiang Tu; Chao Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5691
• a: 6.4601 ± 0.0016 Å
• b: 12.695 ± 0.003 Å
• c: 13.331 ± 0.002 Å
• α: 90°
• β: 100.56 ± 0.02°
• γ: 90°
• Cell volume: 1074.8 ± 0.4 ų
• Cell temperature: 294.68 ± 0.1 K
• Ambient diffraction temperature: 294.68 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No