Information card for entry 7125543

Structure parameters

• Formula: C19 H17 Br O2
• Calculated formula: C19 H17 Br O2
• Title of publication: Mechanistic switch leading to highly efficient chirality transfer in Pd(0)-catalyzed coupling-cyclization of aryl iodides with 1:1 acid-base salts of 2,3-allenoic acids and L-(-)-cinchonidine or D-(+)-/L-(-)-alpha-methylbenzylamine. Enantioselective synthesis of highly optically active 3-aryl polysubstituted butenolides.
• Authors of publication: Ma, Shengming; Shi, Zhangjie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 540 - 541
• a: 5.7446 ± 0.0016 Å
• b: 8.535 ± 0.0012 Å
• c: 16.9094 ± 0.0019 Å
• α: 90°
• β: 95.02 ± 0.02°
• γ: 90°
• Cell volume: 825.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No