Information card for entry 2243915

Structure parameters

• Chemical name: (<i>RS</i>)-5-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C29 H25 N3 O2 S
• Calculated formula: C29 H25 N3 O2 S
• SMILES: N1(N=C(CC1c1ccc(cc1)OC)c1ccc(cc1)OCC#C)c1scc(n1)c1ccc(cc1)C
• 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: 16.5634 ± 0.0017 Å
• b: 17.725 ± 0.0019 Å
• c: 9.4032 ± 0.0011 Å
• α: 90°
• β: 116.401 ± 0.003°
• γ: 90°
• Cell volume: 2472.7 ± 0.5 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: 0.0733
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes