Information card for entry 2206222

Structure parameters

• Chemical name: 1-(N-Ethylthiocarbamoyl)-3,5-di-2-furyl-2-pyrazoline
• Formula: C14 H15 N3 O2 S
• Calculated formula: C14 H15 N3 O2 S
• SMILES: C(=S)(N1C(CC(c2ccco2)=N1)c1ccco1)NCC
• Title of publication: 1-(<i>N</i>-Ethylthiocarbamoyl)-3,5-di-2-furyl-2-pyrazoline
• Authors of publication: Özdemir Gonca; Şamil Işik; Özdemir Zuhal; Bilgin Altan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2205 - o2206
• a: 7.0192 ± 0.0004 Å
• b: 22.1771 ± 0.001 Å
• c: 10.5972 ± 0.0007 Å
• α: 90°
• β: 119.541 ± 0.004°
• γ: 90°
• Cell volume: 1435.17 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes