Information card for entry 1550772

Structure parameters

• Chemical name: 4-(Benzofuran-2-yl)-2-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazole
• Formula: C26 H17 Cl F N3 O S
• Calculated formula: C26 H17 Cl F N3 O S
• SMILES: c1(cc2c(cccc2)o1)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1ccc(cc1)F
• Title of publication: 4-(Benzofuran-2-yl)-2-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazole
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 3
• Pages of publication: x190359
• a: 6.6631 ± 0.0006 Å
• b: 15.2297 ± 0.0017 Å
• c: 22.431 ± 0.003 Å
• α: 90°
• β: 96.39 ± 0.009°
• γ: 90°
• Cell volume: 2262.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes