Information card for entry 7247901

Structure parameters

• Formula: C21 H12 Br2 N2
• Calculated formula: C21 H12 Br2 N2
• SMILES: Brc1ccc(C#Cc2nc3n(c2c2ccc(Br)cc2)cccc3)cc1
• Title of publication: Visible light-mediated copper catalyzed regioselective diamination of terminal alkynes at room temperature: a facile synthesis of substituted imidazo[1,2-α]pyridines
• Authors of publication: Charpe, Vaibhav Pramod; Gupta, Mahima; Hwang, Kuo Chu
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 1329 - 1337
• a: 3.8778 ± 0.0005 Å
• b: 12.9392 ± 0.0017 Å
• c: 16.735 ± 0.002 Å
• α: 90°
• β: 92.968 ± 0.003°
• γ: 90°
• Cell volume: 838.56 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No