Information card for entry 2243199

Structure parameters

• Chemical name: 6-[(<i>E</i>)-2-(Thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one
• Formula: C10 H10 N2 O S
• Calculated formula: C10 H10 N2 O S
• SMILES: s1c(/C=C/C2=NNC(=O)CC2)ccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(<i>E</i>)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2<i>H</i>)-one
• Authors of publication: Daoui, Said; Çınar, Emine Berrin; El Kalai, Fouad; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1880 - 1883
• a: 6.9932 ± 0.0005 Å
• b: 16.2916 ± 0.0009 Å
• c: 9.3544 ± 0.0007 Å
• α: 90°
• β: 110.168 ± 0.006°
• γ: 90°
• Cell volume: 1000.4 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes