Information card for entry 4028762

Structure parameters

• Formula: C15 H14 Br2 O3
• Calculated formula: C15 H14 Br2 O3
• SMILES: Br[C@@H]1/C(=C\C(=O)OCC)[C@H](Br)[C@@H]2O[C@H]1c1ccccc21
• Title of publication: Palladacycle-Catalyzed Methylenecyclopropanation of Bicyclic Alkenes with Propiolates
• Authors of publication: Dong-Liang Mo; Teng Yuan; Chang-Hua Ding; Li-Xin Dai; Xue-Long Hou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11470 - 11476
• a: 11.033 ± 0.002 Å
• b: 10.0044 ± 0.0018 Å
• c: 14.451 ± 0.003 Å
• α: 90°
• β: 95.223 ± 0.004°
• γ: 90°
• Cell volume: 1588.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No