Information card for entry 7124328

Structure parameters

• Formula: C17 H16 Cl2 O3
• Calculated formula: C17 H16 Cl2 O3
• 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: 18.3597 ± 0.0009 Å
• b: 7.1062 ± 0.0004 Å
• c: 12.2665 ± 0.0006 Å
• α: 90°
• β: 106.841 ± 0.005°
• γ: 90°
• Cell volume: 1531.75 ± 0.14 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: 0.0619
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No