Information card for entry 2211270

Structure parameters

• Chemical name: 3-benzyl-1-(3-nitrophenylsulfonyl)-1H-pyrazol-5-amine
• Formula: C16 H14 N4 O4 S
• Calculated formula: C16 H14 N4 O4 S
• Title of publication: 3-Benzyl-1-(3-nitrophenylsulfonyl)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Tong Bai; Yun-Fei Du
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5901 - o5902
• a: 6.1838 ± 0.001 Å
• b: 8.4685 ± 0.0014 Å
• c: 16.608 ± 0.002 Å
• α: 95.273 ± 0.007°
• β: 96.009 ± 0.008°
• γ: 105.084 ± 0.014°
• Cell volume: 828.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes