Information card for entry 2241233

Structure parameters

• Chemical name: Diethyl (<i>E</i>)-2-[(1-benzofuran-2-yl)methylidene]succinate
• Formula: C17 H18 O5
• Calculated formula: C17 H18 O5
• SMILES: c12ccccc1cc(/C=C(\CC(=O)OCC)C(=O)OCC)o2
• Title of publication: Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate
• Authors of publication: Schirmer, Marie-Luis; Spannenberg, Anke; Werner, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o872
• a: 7.0974 ± 0.0004 Å
• b: 8.0898 ± 0.0004 Å
• c: 26.9429 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1546.97 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes