Information card for entry 7055861

Structure parameters

• Common name: imidazole derivative
• Chemical name: imidazolyl thiozole
• Formula: C17 H12 N2 O S
• Calculated formula: C17 H12 N2 O S
• SMILES: s1c2nc3ccccc3n2cc1C(=O)c1ccc(cc1)C
• Title of publication: Iodine-mediated C‒N and C‒S bond formation: regioselective synthesis of benzo[4,5]imidazo[2,1-b]thiazoles
• Authors of publication: Ambethkar, Sethurajan; Vellimalai, Muthalu; Padmini, Vediappen; Bhuvanesh, Nattamai
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 75
• a: 9.94 ± 0.003 Å
• b: 12.584 ± 0.004 Å
• c: 11.973 ± 0.004 Å
• α: 90°
• β: 112.959 ± 0.003°
• γ: 90°
• Cell volume: 1379 ± 0.8 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No