Information card for entry 2023032

Structure parameters

• Chemical name: 4-(Benzo[<i>d</i>]thiazol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 N3 O S
• Title of publication: Crystal structure of 4-(benzo[<i>d</i>]thia-zol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
• Authors of publication: Elboshi, Heba A.; Azzam, Rasha A.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 289 - 291
• a: 8.78308 ± 0.00012 Å
• b: 11.66215 ± 0.00016 Å
• c: 11.00169 ± 0.00015 Å
• α: 90°
• β: 97.946 ± 0.0012°
• γ: 90°
• Cell volume: 1116.08 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0307
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes