Information card for entry 2225529

Structure parameters

• Chemical name: 6-Bromo-1-(1,2-propadienyl)-3-(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(C(=O)N(c2c1)C=C=C)CC#C
• Title of publication: 6-Bromo-1-(1,2-propadienyl)-3-(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: o755
• a: 9.6369 ± 0.0004 Å
• b: 9.3086 ± 0.0004 Å
• c: 13.5481 ± 0.0005 Å
• α: 90°
• β: 99.123 ± 0.002°
• γ: 90°
• Cell volume: 1199.97 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes