Information card for entry 1550587

Structure parameters

• Chemical name: 3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2<i>H</i>-chromen-2-one
• Formula: C27 H17 Cl F N3 O2 S
• Calculated formula: C27 H17 Cl F N3 O2 S
• SMILES: c1(=O)c(cc2c(cccc2)o1)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1ccc(cc1)F
• Title of publication: 3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2<i>H</i>-chromen-2-one
• 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: x190170
• a: 7.9243 ± 0.0005 Å
• b: 23.7112 ± 0.0009 Å
• c: 24.927 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4683.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1193
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes