Information card for entry 2019208

Structure parameters

• Common name: 4-(methylsulfonyl)-2-nitro-N-(2-phenylethyl)aniline
• Chemical name: 4-(methylsulfonyl)-2-nitro-<i>N</i>-(2-phenylethyl)aniline
• Formula: C15 H16 N2 O4 S
• Calculated formula: C15 H16 N2 O4 S
• SMILES: S(=O)(=O)(c1cc(N(=O)=O)c(NCCc2ccccc2)cc1)C
• Title of publication: A series of <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents
• Authors of publication: Wade, Colin B.; Mohanty, Dillip K.; Squattrito, Philip J.; Amato, Nicholas J.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1383 - 1389
• a: 20.4639 ± 0.0013 Å
• b: 20.4639 ± 0.0013 Å
• c: 14.3952 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6028.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No