Information card for entry 7124589

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• Title of publication: Synthesis of benzofurans via an acid catalysed transacetalisation/Fries-type O →C rearrangement/Michael addition/ring-opening aromatisation cascade of β-pyrones.
• Authors of publication: Bankar, Siddheshwar K.; Mathew, Jopaul; Ramasastry, S. S. V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5569 - 5572
• a: 14.498 ± 0.002 Å
• b: 5.9876 ± 0.0008 Å
• c: 14.857 ± 0.002 Å
• α: 90°
• β: 103.208 ± 0.007°
• γ: 90°
• Cell volume: 1255.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0333
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No