Information card for entry 4119728

Structure parameters

• Formula: C18 H20 O7
• Calculated formula: C18 H20 O7
• SMILES: O(c1cc2c(O[C@H](c3ccc(OC)cc3)[C@H]2C(=O)O)cc1OC)C.O
• Title of publication: Sequential C-H Functionalization Reactions for the Enantioselective Synthesis of Highly Functionalized 2,3-Dihydrobenzofurans
• Authors of publication: Hengbin Wang; Gang Li; Keary M. Engle; Jin-Quan Yu; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6774 - 6777
• a: 10.2635 ± 0.0003 Å
• b: 5.088 ± 0.0001 Å
• c: 15.9439 ± 0.0004 Å
• α: 90°
• β: 97.188 ± 0.001°
• γ: 90°
• Cell volume: 826.06 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No