Information card for entry 8107135

Structure parameters

• Formula: C28 H20 F N3 O S
• Calculated formula: C28 H20 F N3 O S
• SMILES: [C@H]1(c2ccc(cc2)F)[C@@H]2C(c3c(CC2)cccc3)=NN1c1nc(cs1)c1cc2c(cccc2)o1.[C@@H]1(c2ccc(cc2)F)[C@H]2C(c3c(CC2)cccc3)=NN1c1nc(cs1)c1cc2c(cccc2)o1
• Title of publication: Crystal structure of 4-(benzofuran-2-yl)-2-(3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)thiazole, C28H20FN3OS
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1171 - 1173
• a: 9.5719 ± 0.0005 Å
• b: 10.7499 ± 0.0006 Å
• c: 10.9238 ± 0.0005 Å
• α: 95.47 ± 0.004°
• β: 102.133 ± 0.004°
• γ: 97.962 ± 0.004°
• Cell volume: 1079.3 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No