Information card for entry 2020480

Structure parameters

• Common name: 2,4-dinitro-N-(2-(3,4-dimethoxy)phenylethyl)aniline
• Chemical name: <i>N</i>-[2-(3,4-Dimethoxyphenyl)ethyl]-2,4-dinitroaniline
• Formula: C16 H17 N3 O6
• Calculated formula: C16 H17 N3 O6
• SMILES: O=N(=O)c1c(NCCc2cc(OC)c(OC)cc2)ccc(N(=O)=O)c1
• Title of publication: Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents
• Authors of publication: Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 405 - 410
• a: 13.0087 ± 0.0012 Å
• b: 7.2092 ± 0.0006 Å
• c: 17.0024 ± 0.0016 Å
• α: 90°
• β: 101.297 ± 0.007°
• γ: 90°
• Cell volume: 1563.6 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes