Information card for entry 2225839

Structure parameters

• Chemical name: (<i>E</i>)-4-(2,3-Dihydro-1,3-benzothiazol-2-ylidene)-3-methyl-1-phenyl- 1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C17 H13 N3 O S
• Calculated formula: C17 H13 N3 O S
• SMILES: S1/C(Nc2ccccc12)=C1\C(=NN(C1=O)c1ccccc1)C
• Title of publication: (<i>E</i>)-4-(2,3-Dihydro-1,3-benzothiazol-2-ylidene)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Chakibe, Imane; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Reichelt, Martin; Reuter, Hans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1096
• a: 27.0144 ± 0.0008 Å
• b: 7.4021 ± 0.0002 Å
• c: 14.0523 ± 0.0004 Å
• α: 90°
• β: 97.466 ± 0.001°
• γ: 90°
• Cell volume: 2786.12 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes