Information card for entry 7153857

Structure parameters

• Chemical name: methyl 5-(tert-butylamino)-2-(4-nitrophenyl)-4-(thiophene-2-carbonyl) furan-3-carboxylate
• Formula: C21 H20 N2 O6 S
• Calculated formula: C21 H20 N2 O6 S
• SMILES: s1c(C(=O)c2c(oc(c2C(=O)OC)c2ccc(N(=O)=O)cc2)NC(C)(C)C)ccc1
• Title of publication: Regioselective synthesis of 3,4,5-trisubstituted 2-aminofurans.
• Authors of publication: Huynh, Thi Ngoc Tram; Retailleau, Pascal; Denhez, Clément; Nguyen, Kim Phi Phung; Guillaume, Dom
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5098 - 5101
• a: 8.534 ± 0.002 Å
• b: 15.242 ± 0.004 Å
• c: 16.014 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2083 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No