Information card for entry 7153858

Structure parameters

• Chemical name: methyl 2-(tert-butylamino)-5-(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(c(oc2c2ccc(cc2)N(=O)=O)NC(C)(C)C)C(=O)OC)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: 10.104 ± 0.002 Å
• b: 10.104 ± 0.002 Å
• c: 17.905 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1583 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No