Information card for entry 2013477

Structure parameters

• Chemical name: 7-methoxy-1-methylimidazo[1,2-a]pyrimidin-5(1H)-one
• Formula: C8 H9 N3 O2
• Calculated formula: C8 H9 N3 O2
• SMILES: N1(C)C=CN2C(=O)C=C(N=C12)OC
• Title of publication: The molecular and supramolecular structures of the isomeric compounds 5,7-dimethoxyimidazo[1,2-<i>c</i>]pyrimidine and 7-methoxy-1-methylimidazo[1,2-<i>a</i>]pyrimidin-5(1<i>H</i>)-one
• Authors of publication: Bueno, Jesus; Melguizo, Manuel; Quijano, M. Luisa; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o363 - o366
• a: 8.5917 ± 0.0006 Å
• b: 6.7484 ± 0.0005 Å
• c: 14.3054 ± 0.0014 Å
• α: 90°
• β: 91.648 ± 0.003°
• γ: 90°
• Cell volume: 829.09 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes