Information card for entry 1552133

Structure parameters

• Chemical name: 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C16 H16 Cl2 N2 O2 S
• Calculated formula: C16 H16 Cl2 N2 O2 S
• SMILES: N1N(C(CC=1c1c(Cl)sc(Cl)c1)c1c(OC)cc(OC)cc1)C
• Title of publication: 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Ibrahim, Mohammad M.; Al-Refai, Mahmoud; Ali, Basem F.; Geyer, Armin; Harms, Klaus; Marsch, Michael
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: x191046
• a: 8.3836 ± 0.0003 Å
• b: 8.478 ± 0.0003 Å
• c: 13.305 ± 0.0004 Å
• α: 97.779 ± 0.003°
• β: 101.929 ± 0.002°
• γ: 114.967 ± 0.002°
• Cell volume: 811.94 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes