Information card for entry 7152962

Structure parameters

• Formula: C22 H16 Br F N2 O
• Calculated formula: C22 H16 Br F N2 O
• SMILES: Brc1ccc(C2=NC(C(=N2)O)(c2ccccc2)Cc2ccc(F)cc2)cc1
• Title of publication: A novel domino strategy for forming poly-substituted quaternary imidazoles through a Cs2CO3-promoted aryl migration process.
• Authors of publication: Xu, Hai-Wei; Fan, Wei; Li, Meng-Yuan; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 3603 - 3607
• a: 20.1602 ± 0.0018 Å
• b: 6.005 ± 0.0005 Å
• c: 17.3601 ± 0.0015 Å
• α: 90°
• β: 115.257 ± 0.002°
• γ: 90°
• Cell volume: 1900.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.2596
• Residual factor for significantly intense reflections: 0.1458
• Weighted residual factors for significantly intense reflections: 0.3382
• Weighted residual factors for all reflections included in the refinement: 0.3922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No