Information card for entry 4034072

Structure parameters

• Formula: C31 H23 N3
• Calculated formula: C31 H23 N3
• SMILES: [C@@H](c1ccccc1)(c1ccc(cc1)c1ccccc1)n1cncc1c1cncc2ccccc12
• 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: 6.4889 ± 0.0004 Å
• b: 7.9019 ± 0.0006 Å
• c: 43.923 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2252.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No