Information card for entry 2016124

Structure parameters

• Chemical name: 4,6-Dimethyl-2-[(4-phenylpiperidin-1-yl)methyl]isothiazolo[5,4- <i>b</i>]pyridin-3(2<i>H</i>)-one
• Formula: C20 H23 N3 O S
• Calculated formula: C20 H23 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: 29.384 ± 0.006 Å
• b: 7.146 ± 0.001 Å
• c: 21.75 ± 0.004 Å
• α: 90°
• β: 126.39 ± 0.03°
• γ: 90°
• Cell volume: 3676.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes