Information card for entry 7124327

Structure parameters

• Formula: C18 H16 Cl2 O3
• Calculated formula: C18 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: 14.5511 ± 0.0008 Å
• b: 7.0251 ± 0.0003 Å
• c: 17.6664 ± 0.0009 Å
• α: 90°
• β: 112.931 ± 0.007°
• γ: 90°
• Cell volume: 1663.2 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No