Information card for entry 1502647

Structure parameters

• Chemical name: 2-(Benzylthio)-1-cyclopentyl-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one
• Formula: C19 H21 N3 O S
• Calculated formula: C19 H21 N3 O S
• SMILES: S(Cc1ccccc1)c1n(c2n(c1)c(=O)cc(n2)C)C1CCCC1
• 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: 19.8028 ± 0.001 Å
• b: 5.2167 ± 0.0003 Å
• c: 17.3692 ± 0.0009 Å
• α: 90°
• β: 108.081 ± 0.001°
• γ: 90°
• Cell volume: 1705.72 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No