Information card for entry 2242952

Structure parameters

• Chemical name: 2-Methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate
• Formula: C18 H16 N2 O7
• Calculated formula: C18 H16 N2 O7
• SMILES: c1(c(c2c(c(ccc2o1)O)c1ccc(cc1)N(=O)=O)C(=O)OCCOC)N
• Title of publication: Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate
• Authors of publication: Diana, Rosita; Tuzi, Angela; Panunzi, Barbara; Carella, Antonio; Caruso, Ugo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 880 - 887
• a: 10.263 ± 0.002 Å
• b: 9.086 ± 0.0008 Å
• c: 20.049 ± 0.004 Å
• α: 90°
• β: 111.577 ± 0.016°
• γ: 90°
• Cell volume: 1738.6 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes