Information card for entry 2243214

Structure parameters

• Chemical name: 3-(3-Methyl-5-phenoxy-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-one
• Formula: C23 H18 N2 O2 S
• Calculated formula: C23 H18 N2 O2 S
• Title of publication: Two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-ones: disorder and supramolecular assembly
• Authors of publication: Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 48 - 52
• a: 9.6158 ± 0.0005 Å
• b: 19.8846 ± 0.0011 Å
• c: 10.3773 ± 0.0006 Å
• α: 90°
• β: 93.712 ± 0.002°
• γ: 90°
• Cell volume: 1980.04 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes