Information card for entry 4034073

Structure parameters

• Formula: C32 H24 N2
• Calculated formula: C32 H24 N2
• SMILES: c1ccccc1C(c1ccc(cc1)c1ccccc1)n1cncc1c1cccc2ccccc12
• Title of publication: Late-Stage Diversification of Imidazole-Based Pharmaceuticals through Pd-Catalyzed Regioselective C-H Bond Arylations.
• Authors of publication: Benzai, Amal; Shi, Xinzhe; Derridj, Fazia; Roisnel, Thierry; Doucet, Henri; Soulé, Jean-François
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 13135 - 13143
• a: 10.0462 ± 0.0018 Å
• b: 18.268 ± 0.003 Å
• c: 13.217 ± 0.003 Å
• α: 90°
• β: 101.997 ± 0.007°
• γ: 90°
• Cell volume: 2372.7 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.1847
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No