Information card for entry 1550646

Structure parameters

• Chemical name: 2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
• Formula: C25 H17 Cl F N3 S
• Calculated formula: C25 H17 Cl F N3 S
• SMILES: c12c(c3c(C1)cccc3)nc(N1C(CC(c3ccc(cc3)Cl)=N1)c1ccc(cc1)F)s2
• Title of publication: 2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]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: 2
• Pages of publication: x190218
• a: 11.6975 ± 0.0006 Å
• b: 11.0671 ± 0.0005 Å
• c: 16.5395 ± 0.001 Å
• α: 90°
• β: 100.303 ± 0.006°
• γ: 90°
• Cell volume: 2106.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes