Information card for entry 4030931

Structure parameters

• Formula: C11 H11 Br O3
• Calculated formula: C11 H11 Br O3
• SMILES: Brc1ccc2O/C(=C\COC)C(O)c2c1
• Title of publication: Enantioselective Syntheses of Spiroketals via a Tandem Reaction of Cu(I) -Catalyzed Cycloetherification and H-Bond-induced [4 + 2] Cyclization.
• Authors of publication: Tian, Tian; Li, Liqi; Xue, Jijun; Zhang, Jie; Li, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Pages of publication: 150407100357003
• a: 11.7748 ± 0.0008 Å
• b: 5.8863 ± 0.0003 Å
• c: 17.0638 ± 0.001 Å
• α: 90°
• β: 110.044 ± 0.007°
• γ: 90°
• Cell volume: 1111.06 ± 0.12 ų
• Cell temperature: 294.29 ± 0.1 K
• Ambient diffraction temperature: 294.29 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No