Information card for entry 2243367

Structure parameters

• Chemical name: 1-(4-Azidophenyl)-3-[3-methyl-5-(2-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Formula: C26 H21 N5 O2
• Calculated formula: C26 H21 N5 O2
• SMILES: C(=O)(/C=C/c1c(nn(c1Oc1c(cccc1)C)c1ccccc1)C)c1ccc(cc1)N=N#N
• 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: 9.8432 ± 0.0006 Å
• b: 11.7441 ± 0.0007 Å
• c: 12.3005 ± 0.0007 Å
• α: 114.12 ± 0.002°
• β: 111.139 ± 0.002°
• γ: 96.537 ± 0.002°
• Cell volume: 1152.06 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes