Information card for entry 7157385

Structure parameters

• Formula: C26 H28 O5 Se
• Calculated formula: C26 H28 O5 Se
• SMILES: O(c1c2c(cc(OC)c1OC)COC[C@H]([Se]c1ccccc1)[C@H]2c1ccccc1OC)C.O(c1c2c(cc(OC)c1OC)COC[C@@H]([Se]c1ccccc1)[C@@H]2c1ccccc1OC)C
• Title of publication: Controlling the selectivity of an intramolecular Friedel-Crafts alkylation with alkenes using selenium under mild conditions.
• Authors of publication: Liao, Ming-Hong; Zhang, Meng; Hu, Dai-Hui; Zhang, Rui-Han; Zhao, Yan; Liu, Shan-Shan; Li, Yun-Xia; Xiao, Wei-Lie; Tang, E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 4034 - 4045
• a: 9.3459 ± 0.0008 Å
• b: 19.5855 ± 0.0017 Å
• c: 25.163 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4605.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No