Information card for entry 2016125

Structure parameters

• Chemical name: 4,6-dimethyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1- yl)methyl]isothiazolo[5,4-<i>b</i>]-3(2<i>H</i>)-one
• Formula: C20 H21 N3 O S
• Calculated formula: C20 H21 N3 O S
• SMILES: S1N(C(=O)c2c(cc(nc12)C)C)CN1CCC(=CC1)c1ccccc1
• Title of publication: 4,6-Dimethyl-2-[(4-phenylpiperidin-1-yl)methyl]isothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one and 4,6-dimethyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]isothiazolo[5,4-<i>b</i>]pyridin-3(2<i>H</i>)-one
• Authors of publication: Karczmarzyk, Zbigniew; Malinka, Wiesław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o477 - o480
• a: 17.548 ± 0.003 Å
• b: 11.007 ± 0.002 Å
• c: 9.033 ± 0.002 Å
• α: 90°
• β: 93.83 ± 0.03°
• γ: 90°
• Cell volume: 1740.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes