Information card for entry 1502646

Structure parameters

• Chemical name: 2-(Benzylthio)-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one
• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: S(c1nc2n(c(=O)cc([nH]2)C)c1)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: 4.906 ± 0.0003 Å
• b: 9.9103 ± 0.0007 Å
• c: 14.4818 ± 0.0011 Å
• α: 91.786 ± 0.002°
• β: 104.35 ± 0.001°
• γ: 110.743 ± 0.001°
• Cell volume: 632.4 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No