Information card for entry 7124330

Structure parameters

• Formula: C17 H16 Br2 O2
• Calculated formula: C17 H16 Br2 O2
• Title of publication: Palladium-catalyzed Highly Diastereoslective Cascade Dihalogenation of Alkyne-tethered Cylcohexadienones via Umpolung of Palladium Enolate
• Authors of publication: Volla, Chandra MR; Singh, Anurag; Shukla, Rahul Kumar
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 18.0534 ± 0.0007 Å
• b: 7.3013 ± 0.0003 Å
• c: 12.5575 ± 0.0006 Å
• α: 90°
• β: 110.171 ± 0.005°
• γ: 90°
• Cell volume: 1553.73 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No