Information card for entry 1577375

Structure parameters

• Chemical name: 4-bromo-1-phenyl-2-oxabicyclo[2.1.1]hexan-3-one
• Formula: C11 H9 Br O2
• Calculated formula: C11 H9 Br O2
• Title of publication: Pulsed electrolysis enables unexpected lactonization of bicyclobutane carboxylic acids
• Authors of publication: Makarov, Anton S.; Yi, Liang; Maity, Bholanath; Cavallo, Luigi; Rueping, Magnus
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 6.3703 ± 0.0002 Å
• b: 9.0082 ± 0.0003 Å
• c: 9.284 ± 0.0003 Å
• α: 69.206 ± 0.001°
• β: 80.672 ± 0.001°
• γ: 88.246 ± 0.001°
• Cell volume: 491.26 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No