Information card for entry 2225532

Structure parameters

• Chemical name: 6-Bromo-1,3-di-2-propynyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin- 2(3<i>H</i>)-one
• Formula: C12 H8 Br N3 O
• Calculated formula: C12 H8 Br N3 O
• SMILES: Brc1cnc2N(CC#C)C(=O)N(c2c1)CC#C
• Title of publication: 6-Bromo-1,3-di-2-propynyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one
• Authors of publication: Dahmani, S.; Haoudi, A.; Capet, F.; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o756
• a: 9.0725 ± 0.0003 Å
• b: 18.6212 ± 0.0005 Å
• c: 7.0684 ± 0.0002 Å
• α: 90°
• β: 102.995 ± 0.001°
• γ: 90°
• Cell volume: 1163.56 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes