Information card for entry 1544816

Structure parameters

• Chemical name: Ethyl 2-{6-bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-3-yl}acetate
• Formula: C16 H14 Br N3 O2
• Calculated formula: C16 H14 Br N3 O2
• SMILES: Brc1cnc2n(c(nc2c1)c1ccccc1)CC(=O)OCC
• Title of publication: Ethyl 2-(6-bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-3-yl)acetate
• Authors of publication: Hjouji, Mohammed Yassin; Mague, Joel T.; Kandri Rodi, Youssef; Ouzidan, Younes; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161999
• a: 21.1444 ± 0.0014 Å
• b: 7.697 ± 0.0005 Å
• c: 21.2671 ± 0.0014 Å
• α: 90°
• β: 118.073 ± 0.001°
• γ: 90°
• Cell volume: 3054 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes