Information card for entry 7108727

Structure parameters

• Formula: C24 H19 Br O2
• Calculated formula: C24 H19 Br O2
• SMILES: Brc1ccc(C[C@@H]2C(=O)OC(=C[C@@H]2c2ccccc2)c2ccccc2)cc1
• Title of publication: Controlled beta-protonation and [4+2] cycloaddition of enals and chalcones via N-heterocyclic carbene/acid catalysis: toward substrate independent reaction control
• Authors of publication: Zhenqian Fu; Hui Sun; Shaojin Chen; Bhoopendra Tiwari; Guohui Li; Yonggui Robin Chi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 261
• a: 5.7877 ± 0.0006 Å
• b: 15.8468 ± 0.0017 Å
• c: 20.507 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1880.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No