Information card for entry 7246637

Structure parameters

• Formula: C26 H30 Br2 O6
• Calculated formula: C26 H30 Br2 O6
• Title of publication: Enantioselective Meerwein–Ponndorf–Verley reduction of β,γ-unsaturated α-keto esters by asymmetric binary-acid catalysis in the green solvent iPrOH
• Authors of publication: Qiu, Huixin; Ren, Jiayi; Zhang, Long; Song, Ran; Si, Wen; Yang, Daoshan; Wen, Lirong; Lv, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 3948 - 3955
• a: 6.1791 ± 0.0001 Å
• b: 15.1836 ± 0.0002 Å
• c: 14.4771 ± 0.0002 Å
• α: 90°
• β: 95.557 ± 0.001°
• γ: 90°
• Cell volume: 1351.87 ± 0.03 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No