Information card for entry 2015014

Structure parameters

• Chemical name: N-ethyl-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-pyrazoline-1-thiocarboxamide
• Formula: C19 H20 F N3 O S
• Calculated formula: C19 H20 F N3 O S
• SMILES: COc1ccc(cc1)C1CC(=NN1C(=S)NCC)c1ccc(cc1)F
• Title of publication: Two <i>N</i>-substituted 3,5-diphenyl-2-pyrazoline-1-thiocarboxamides
• Authors of publication: Yavuz Köysal; Şamil Işık; Gülay Şahin; Erhan Palaska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o542 - o544
• a: 9.706 ± 0.005 Å
• b: 12.141 ± 0.005 Å
• c: 17.753 ± 0.005 Å
• α: 90°
• β: 120.372 ± 0.017°
• γ: 90°
• Cell volume: 1804.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes