Information card for entry 7106737

Structure parameters

• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: c1cc(C#N)ccc1C1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC
• Title of publication: Hantzsch reaction on free nano-Fe2O3 catalyst: excellent reactivity combined with facile catalyst recovery and recyclability
• Authors of publication: Nadiya Koukabi; Eskandar Kolvari; Ardeshir Khazaei; Mohammad Ali Zolfigol; Behzad Shirmardi-Shahghasemi; Hamid Reza Khavasi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9230
• a: 10.4776 ± 0.0011 Å
• b: 9.5142 ± 0.0008 Å
• c: 19.179 ± 0.002 Å
• α: 90°
• β: 91.553 ± 0.009°
• γ: 90°
• Cell volume: 1911.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1403
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No