Information card for entry 2216266

Structure parameters

• Common name: pyrazole
• Chemical name: 1-Acetyl-3-[4-(methylsulfanyl)phenyl]-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
• Formula: C18 H17 N3 O3 S
• Calculated formula: C18 H17 N3 O3 S
• SMILES: S(C)c1ccc(C2=NN(C(=O)C)C(C2)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: 1-Acetyl-3-[4-(methylsulfanyl)phenyl]-5-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; M. Mahalinga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4770 - o4770
• a: 5.263 ± 0.0002 Å
• b: 35.631 ± 0.002 Å
• c: 9.0145 ± 0.0003 Å
• α: 90°
• β: 91.651 ± 0.004°
• γ: 90°
• Cell volume: 1689.75 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes