Information card for entry 1502648

Structure parameters

• Chemical name: 2-(benzylthio)-7-methyl-5-oxo-1,5-dihydroimidazo[1,2-a]pyrimidine-6-carbaldehyde
• Formula: C22 H19 N3 O2 S
• Calculated formula: C22 H19 N3 O2 S
• SMILES: S(c1n(c2n(c(=O)c(c(n2)C)C=O)c1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.
• Authors of publication: Soh, Chai Hoon; Lam, Yulin
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 286 - 291
• a: 17.4388 ± 0.0009 Å
• b: 15.7401 ± 0.0008 Å
• c: 14.454 ± 0.0008 Å
• α: 90°
• β: 105.718 ± 0.001°
• γ: 90°
• Cell volume: 3819.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No