Information card for entry 2236262

Structure parameters

• Chemical name: <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)- 2-[4-(methylsulfanyl)phenyl]acetamide
• Formula: C20 H21 N3 O2 S
• Calculated formula: C20 H21 N3 O2 S
• SMILES: S(c1ccc(cc1)CC(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C)C
• Title of publication: <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-[4-(methylsulfanyl)phenyl]acetamide
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2677
• a: 14.9176 ± 0.0008 Å
• b: 6.6527 ± 0.0004 Å
• c: 19.5792 ± 0.001 Å
• α: 90°
• β: 110.689 ± 0.001°
• γ: 90°
• Cell volume: 1817.78 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.055
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes