Information card for entry 7113360

Structure parameters

• Formula: C27 H27 N O4 S
• Calculated formula: C27 H27 N O4 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1)[C@@H](C#C)[C@H]1CCCO[C@@]21CCCC2=O)c1ccc(cc1)C.S(=O)(=O)(n1c2ccccc2c(c1)[C@H](C#C)[C@@H]1CCCO[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: 8.4189 ± 0.0012 Å
• b: 10.2968 ± 0.0008 Å
• c: 14.6301 ± 0.0019 Å
• α: 70.264 ± 0.01°
• β: 86.034 ± 0.011°
• γ: 81.468 ± 0.009°
• Cell volume: 1180.3 ± 0.3 ų
• Cell temperature: 293.89 ± 0.1 K
• Ambient diffraction temperature: 293.89 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No