Information card for entry 4033804

Structure parameters

• Common name: compound 3o
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: o1c2c(c(C)cc(O)c2C)c(C(=O)OC)c1C
• Title of publication: Metal and Oxidant-Free Brønsted Acid-Mediated Cascade Reaction to Substituted Benzofurans.
• Authors of publication: Mari, Giacomo; Ciccolini, Cecilia; De Crescentini, Lucia; Favi, Gianfranco; Santeusanio, Stefania; Mancinelli, Michele; Mantellini, Fabio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10814 - 10824
• a: 13.7963 ± 0.0018 Å
• b: 18.445 ± 0.003 Å
• c: 9.0679 ± 0.0012 Å
• α: 90°
• β: 102.076 ± 0.002°
• γ: 90°
• Cell volume: 2256.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No