Information card for entry 4024022

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: o1c(c(c2c1cc(cc2)C)C(=O)OCC)C
• Title of publication: CuI-Catalyzed Domino Process to 2,3-Disubstituted Benzofurans from 1-Bromo-2-Iodobenzenes and β-Keto Esters
• Authors of publication: Biao Lu; Bao Wang; Yihua Zhang; Dawei Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5337 - 5341
• a: 8.0203 ± 0.0012 Å
• b: 19.603 ± 0.003 Å
• c: 7.4796 ± 0.0011 Å
• α: 90°
• β: 95.03 ± 0.003°
• γ: 90°
• Cell volume: 1171.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1187
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No