Information card for entry 2212908

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O1CCc2cc(ccc12)/C=C/C(=O)OCC
• Title of publication: Ethyl (<i>E</i>)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
• Authors of publication: Xiujie Liu; Wei Wang; Guangshan Zhu; Shilun Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o2036 - o2037
• a: 7.7498 ± 0.0012 Å
• b: 20.334 ± 0.004 Å
• c: 7.7582 ± 0.0013 Å
• α: 90°
• β: 109.544 ± 0.01°
• γ: 90°
• Cell volume: 1152.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No