Information card for entry 7125542

Structure parameters

• Formula: C13 H13 Br O2
• Calculated formula: C13 H13 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: 15.468 ± 0.004 Å
• b: 5.6049 ± 0.0019 Å
• c: 15.501 ± 0.005 Å
• α: 90°
• β: 98.61 ± 0.02°
• γ: 90°
• Cell volume: 1328.7 ± 0.7 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: 0.1383
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No