Information card for entry 1554552

Structure parameters

• Formula: C25 H24 O5 S
• Calculated formula: C25 H24 O5 S
• SMILES: S(=O)(=O)(C(=C\C(=O)c1ccc(cc1)CC)\c1c(OC(=O)C)ccc2c1cccc2)CC
• Title of publication: Organocatalytic atropo- and E/Z-selective Michael addition reaction of ynones with α-amido sulfones as sulfone-type nucleophile
• Authors of publication: Zhang, Nan; He, Tingting; Liu, Yidong; Li, Shan; Tan, Yu; Peng, Lei; Li, Dongmei; Shan, Chunhui; Yan, Hailong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 451
• a: 9.1789 ± 0.0003 Å
• b: 10.574 ± 0.0003 Å
• c: 11.4116 ± 0.0004 Å
• α: 90°
• β: 91.684 ± 0.003°
• γ: 90°
• Cell volume: 1107.11 ± 0.06 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No