Information card for entry 1553795

Structure parameters

• Formula: C19 H19 Br O6
• Calculated formula: C19 H19 Br O6
• SMILES: Brc1ccc([C@H]2c3cc(OC)c(OC)cc3O[C@@](O)(C(=O)OC)C2)cc1
• Title of publication: Asymmetric synthesis of chromans via the Friedel‒Crafts alkylation‒hemiketalization catalysed by an N,N′-dioxide scandium(iii) complex
• Authors of publication: Hao, Xiaoyu; Lin, Lili; Tan, Fei; Ge, Shulin; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1647
• a: 22.0623 ± 0.0004 Å
• b: 14.5144 ± 0.0003 Å
• c: 5.67392 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1816.91 ± 0.06 ų
• Cell temperature: 294.08 ± 0.1 K
• Ambient diffraction temperature: 294.08 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No