Information card for entry 7153157

Structure parameters

• Formula: C13 H9 Br O3
• Calculated formula: C13 H9 Br O3
• SMILES: Brc1c2c(CCO2)c(=O)oc1c1ccccc1
• Title of publication: Halonium-initiated double oxa-cyclization cascade as a synthetic strategy for halogenated furo[3,2-c]pyran-4-ones.
• Authors of publication: Wei, Enxiang; Liu, Bing; Lin, Shaoxia; Zhao, Baozhong; Liang, Fushun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 41
• Pages of publication: 7212 - 7217
• a: 9.2625 ± 0.001 Å
• b: 16.6193 ± 0.0018 Å
• c: 23.112 ± 0.003 Å
• α: 102.761 ± 0.002°
• β: 100.394 ± 0.002°
• γ: 90.159 ± 0.002°
• Cell volume: 3409.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1202
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No