Information card for entry 4109862

Structure parameters

• Formula: C23 H26 Br2 O2
• Calculated formula: C23 H26 Br2 O2
• SMILES: Br[C@](C1=C(C(=O)O[C@H]1c1cccc2c1cccc2)C)([C@H](C)CCCC)CBr.Br[C@@](C1=C(C(=O)O[C@@H]1c1cccc2c1cccc2)C)([C@@H](C)CCCC)CBr
• Title of publication: Palladium Acetate-Catalyzed Cyclization Reaction of 2,3-Allenoic Acids in the Presence of Simple Allenes: An Efficient Synthesis of 4-(1'-Bromoalk-2'(Z)-en-2'-yl)furan-2(5H)-one Derivatives and the Synthetic Application
• Authors of publication: Zhenhua Gu; Xinke Wang; Wei Shu; Shengming Ma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10948 - 10956
• a: 7.8406 ± 0.001 Å
• b: 11.7468 ± 0.0015 Å
• c: 12.4428 ± 0.0016 Å
• α: 76.331 ± 0.002°
• β: 75.28 ± 0.002°
• γ: 89.708 ± 0.002°
• Cell volume: 1075.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No