Information card for entry 2231244

Structure parameters

• Chemical name: 1,3-Diallyl-6-bromo-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one
• Formula: C12 H12 Br N3 O
• Calculated formula: C12 H12 Br N3 O
• SMILES: Brc1cnc2N(C(=O)N(c2c1)CC=C)CC=C
• Title of publication: 1,3-Diallyl-6-bromo-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one
• Authors of publication: Dahmani, Siham; Kandri Rodi, Youssef; Luis, Santiago V.; Bolte, Michael; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1986
• a: 5.411 ± 0.0003 Å
• b: 25.4205 ± 0.0012 Å
• c: 9.317 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.56 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes