Information card for entry 1553434

Structure parameters

• Formula: C16 H11 Br O2
• Calculated formula: C16 H11 Br O2
• SMILES: Brc1c(=O)oc2c(c1c1ccccc1)ccc(c2)C
• Title of publication: Tandem oxidative radical brominative addition of activated alkynes and spirocyclization: switchable synthesis of 3-bromocoumarins and 3-bromo spiro-[4,5] trienone
• Authors of publication: Qiu, Guanyinsheng; Liu, Tong; Ding, Qiuping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 510
• a: 9.986 ± 0.007 Å
• b: 15.521 ± 0.011 Å
• c: 8.74 ± 0.006 Å
• α: 90°
• β: 101.027 ± 0.009°
• γ: 90°
• Cell volume: 1329.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No