Information card for entry 2208676

Structure parameters

• Chemical name: 2-(Cyclopentylsulfanyl)-6-(1-naphthoyl)pyrimidin-4(3H)-one
• Formula: C20 H18 N2 O2 S
• Calculated formula: C20 H18 N2 O2 S
• SMILES: S(c1nc(cc(=O)[nH]1)C(=O)c1cccc2ccccc12)C1CCCC1
• Title of publication: 2-(Cyclopentylsulfanyl)-6-(1-naphthoyl)pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Lei Ji; Yun-Yan Kuang; Fen-Er Chen; Min-Qin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1485 - o1487
• a: 11.92 ± 0.002 Å
• b: 10.312 ± 0.003 Å
• c: 14.855 ± 0.004 Å
• α: 90 ± 0.02°
• β: 108.43 ± 0.02°
• γ: 90 ± 0.019°
• Cell volume: 1732.3 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes