Information card for entry 2225782

Structure parameters

• Chemical name: 6-Bromo-3-methyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one
• Formula: C7 H6 Br N3 O
• Calculated formula: C7 H6 Br N3 O
• SMILES: Brc1cnc2N(C(=O)Nc2c1)C
• Title of publication: 6-Bromo-3-methyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one
• Authors of publication: Ghacham, Hend Bel; Rodi, Youssef Kandri; Capet, Frédéric; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1080
• a: 4.4151 ± 0.0001 Å
• b: 9.6004 ± 0.0002 Å
• c: 10.533 ± 0.0003 Å
• α: 116.248 ± 0.001°
• β: 93.074 ± 0.002°
• γ: 91.687 ± 0.001°
• Cell volume: 399.143 ± 0.017 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes