Information card for entry 2217023

Structure parameters

• Chemical name: 5-(4-<i>tert</i>-Butylbenzylsulfanyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4- carbaldehyde
• Formula: C22 H24 N2 O S
• Calculated formula: C22 H24 N2 O S
• SMILES: O=Cc1c(C)nn(c1SCc1ccc(cc1)C(C)(C)C)c1ccccc1
• Title of publication: 5-(4-<i>tert</i>-Butylbenzylsulfanyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Wang, Chen-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o270 - o270
• a: 11.129 ± 0.003 Å
• b: 16.181 ± 0.004 Å
• c: 22.429 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4039 ± 1.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes