Information card for entry 7056065

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-2-(5-(4-chlorophenyl)-1H-pyrazol-1-yl) thiazole
• Formula: C18 H11 Cl2 N3 S
• Calculated formula: C18 H11 Cl2 N3 S
• SMILES: c1(ccc(cc1)c1ccnn1c1nc(cs1)c1ccc(cc1)Cl)Cl
• Title of publication: Sulfamic Acid Catalyzed One-Pot, Three-Component Green Approach: Synthesis and Cytotoxic Evaluation of Pyrazolyl-Thiazole Congeners
• Authors of publication: Meshram, Harshadas Mitaram; Sridevi, Bhima; Tangella, Yellaiah; Korrapati, Suresh Babu; Nanubolu, Jagadeesh Babu; Routhu, Sunitha Rani; C., Ganesh Kumar; Kamal, Ahmed
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 3745 - 3749
• a: 7.34 ± 0.0007 Å
• b: 18.9644 ± 0.0018 Å
• c: 23.232 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No