Information card for entry 2243914

Structure parameters

• Chemical name: (<i>RS</i>)-5-(4-Methoxyphenyl)-1-(4-phenythiazol-2-yl)-3-(4-(prop-2-ynyloxy)phenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C28 H23 N3 O2 S
• Calculated formula: C28 H23 N3 O2 S
• SMILES: N1(N=C(CC1c1ccc(cc1)OC)c1ccc(cc1)OCC#C)c1scc(n1)c1ccccc1
• Title of publication: Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products
• Authors of publication: Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 15.7724 ± 0.0012 Å
• b: 17.6042 ± 0.0015 Å
• c: 9.3589 ± 0.0009 Å
• α: 90°
• β: 114.259 ± 0.003°
• γ: 90°
• Cell volume: 2369.1 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes