Information card for entry 7131048

Structure parameters

• Formula: C11 H14 Br2 O4
• Calculated formula: C11 H14 Br2 O4
• SMILES: BrC(Br)=C1C=C(C(OCCOC)(O1)C)C(=O)C
• Title of publication: Palladium-catalyzed acetalization/cyclization of enynones with alcohols: rapid access to functionalized dihaloalkenyl dihydrofurans.
• Authors of publication: Ma, Ruize; Chen, Yang; Fang, Songjia; Jiang, Huanfeng; Yang, Shaorong; Wu, Wanqing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 6.5383 ± 0.0002 Å
• b: 18.4779 ± 0.0005 Å
• c: 11.2222 ± 0.0004 Å
• α: 90°
• β: 95.448 ± 0.001°
• γ: 90°
• Cell volume: 1349.68 ± 0.07 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0387
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No