Information card for entry 1517943

Structure parameters

• Common name: diaminoalkene
• Chemical name: (E)-methyl 3-amino-3-(4-bromophenyl)-2-(1,3-dioxoisoindolin-2-yl)acrylate
• Formula: C18 H13 Br N2 O4
• Calculated formula: C18 H13 Br N2 O4
• SMILES: Brc1ccc(C(=C(N2C(=O)c3ccccc3C2=O)\C(=O)OC)\N)cc1
• Title of publication: Direct Oxidative Coupling of Enamines and Electron-Deficient Amines: TBAI/TBHP-Mediated Synthesis of Substituted Diaminoalkenes under Metal-Free Conditions.
• Authors of publication: Yuan, Yucheng; Hou, Wenjuan; Zhang-Negrerie, Daisy; Zhao, Kang; Du, Yunfei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5410 - 5413
• a: 8.4774 ± 0.0017 Å
• b: 14.219 ± 0.003 Å
• c: 15.561 ± 0.003 Å
• α: 70.16 ± 0.03°
• β: 75.47 ± 0.03°
• γ: 83.16 ± 0.03°
• Cell volume: 1706.8 ± 0.7 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: 0.1406
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No