Information card for entry 2231957

Structure parameters

• Chemical name: 4-(1,3-Benzothiazol-2-yl)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol- 3(2<i>H</i>)-one
• Formula: C18 H15 N3 O S
• Calculated formula: C18 H15 N3 O S
• SMILES: s1c2ccccc2nc1C1C(=O)N(N(C=1C)C)c1ccccc1
• Title of publication: 4-(1,3-Benzothiazol-2-yl)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Chakib, Imane; Zerzouf, Abdelfettah; Rodi, Youssef Kandri; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2700
• a: 8.7428 ± 0.0002 Å
• b: 25.7551 ± 0.0005 Å
• c: 6.966 ± 0.0001 Å
• α: 90°
• β: 97.46 ± 0.001°
• γ: 90°
• Cell volume: 1555.27 ± 0.05 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: 0.0805
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes