Information card for entry 7123735

Structure parameters

• Formula: C15 H15 F O2
• Calculated formula: C15 H15 F O2
• Title of publication: A halogen-bonding-catalysed Nazarov cyclisation reaction
• Authors of publication: Dreger, Alexander; Wonner, Patrick; Engelage, Elric; Walter, Sebastian M.; Stoll, Raphael; Huber, Stefan M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.6105 ± 0.0001 Å
• b: 11.8833 ± 0.0002 Å
• c: 15.8503 ± 0.0004 Å
• α: 90°
• β: 100.495 ± 0.002°
• γ: 90°
• Cell volume: 1224.28 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0425
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No