Information card for entry 4112697

Structure parameters

• Formula: C19 H24 Br2 O3
• Calculated formula: C19 H24 Br2 O3
• SMILES: Brc1ccc(cc1)[C@@H](O)C([C@H](O)c1ccc(Br)cc1)C.OC(C)C
• Title of publication: Direct Catalytic Asymmetric Aldol-Tishchenko Reaction
• Authors of publication: Vijay Gnanadesikan; Yoshihiro Horiuchi; Takashi Ohshima; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7782 - 7783
• a: 10.692 ± 0.002 Å
• b: 8.858 ± 0.002 Å
• c: 11.968 ± 0.002 Å
• α: 90°
• β: 114.4 ± 0.01°
• γ: 90°
• Cell volume: 1032.2 ± 0.4 ų
• Cell temperature: 200.1 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 significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No