Information card for entry 4514759

Structure parameters

• Formula: C18 H16 Br2 O2
• Calculated formula: C18 H16 Br2 O2
• SMILES: Brc1ccc(cc1)c1ccc(cc1)C(=C(\Br)C(=O)CCO)\C
• Title of publication: Vanadium-Catalyzed Synthesis of Geometrically Defined Acyclic Tri- and Tetrasubstituted Olefins from Propargyl Alcohols
• Authors of publication: Trost, Barry M.; Tracy, Jacob S.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1584
• a: 24.679 ± 0.002 Å
• b: 24.679 ± 0.002 Å
• c: 9.5417 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5032.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No