Information card for entry 2007457

Structure parameters

• Chemical name: 4,6-Dimethyl-2-(4-phenylpiperazin-1-ylmethyl)isothiazolo[5,4-b]pyridin-3-(2H)- one
• Formula: C19 H22 N4 O S
• Calculated formula: C19 H22 N4 O S
• SMILES: S1N(C(=O)c2c(cc(nc12)C)C)CN1CCN(CC1)c1ccccc1
• Title of publication: 4,6-Dimethyl-2-(4-phenylpiperazin-1-ylmethyl)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: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 992 - 994
• a: 17.435 ± 0.001 Å
• b: 10.926 ± 0.001 Å
• c: 9.089 ± 0.002 Å
• α: 90°
• β: 93.01 ± 0.01°
• γ: 90°
• Cell volume: 1729 ± 0.4 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: 0.057
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No