Information card for entry 2228134

Structure parameters

• Chemical name: 1-Allyl-4-(1,3-benzothiazol-2-yl)-5-methyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C20 H17 N3 O S
• Calculated formula: C20 H17 N3 O S
• SMILES: C=CCn1n(c2ccccc2)c(=O)c(c1C)c1nc2c(s1)cccc2
• Title of publication: 1-Allyl-4-(1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Chakib, Imane; Zerzouf, Abdelfettah; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2842
• a: 17.8734 ± 0.0005 Å
• b: 10.4297 ± 0.0002 Å
• c: 18.9578 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3534 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes