Information card for entry 2019207

Structure parameters

• Common name: 2-cyano-4-nitro-N-(2-phenylethyl)aniline
• Chemical name: 2-cyano-4-nitro-<i>N</i>-(2-phenylethyl)aniline
• Formula: C15 H13 N3 O2
• Calculated formula: C15 H13 N3 O2
• SMILES: O=N(=O)c1cc(c(NCCc2ccccc2)cc1)C#N
• 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: 7.4871 ± 0.0005 Å
• b: 16.27 ± 0.001 Å
• c: 10.8432 ± 0.0007 Å
• α: 90°
• β: 94.384 ± 0.001°
• γ: 90°
• Cell volume: 1317 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No