Information card for entry 1503628

Structure parameters

• Formula: C16 H11 Br O4
• Calculated formula: C16 H11 Br O4
• SMILES: Brc1cc2c(cc1)OC1(C2)C(=O)c2c(ccc(c2)OC)O1
• Title of publication: Construction of Aromatic [5,5] Spiroketals via Hypoiodite-Catalyzed Etherification Combined in Relay Cascades.
• Authors of publication: Wei, Wei; Wang, Yao; Yin, Jianpeng; Xue, Jijun; Li, Ying
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1158 - 1161
• a: 19.247 ± 0.008 Å
• b: 4.881 ± 0.002 Å
• c: 16.331 ± 0.007 Å
• α: 90°
• β: 112.154 ± 0.004°
• γ: 90°
• Cell volume: 1420.9 ± 1 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: 0.1687
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No