Information card for entry 2243364

Structure parameters

• Chemical name: 3-[5-(2-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-one
• Formula: C28 H21 Cl N2 O3
• Calculated formula: C28 H21 Cl N2 O3
• SMILES: C(=O)(/C=C/c1c(nn(c1Oc1c(Cl)cccc1)c1ccccc1)C)c1ccc(cc1)OCC#C
• Title of publication: Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Asma; Manju, Nagaraja; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 683 - 691
• a: 9.909 ± 0.007 Å
• b: 10.193 ± 0.006 Å
• c: 12.024 ± 0.008 Å
• α: 90.94 ± 0.02°
• β: 106.27 ± 0.02°
• γ: 92.75 ± 0.02°
• Cell volume: 1163.9 ± 1.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes