Information card for entry 7159154

Structure parameters

• Formula: C19 H14 O4
• Calculated formula: C19 H14 O4
• Title of publication: Base-promoted cyclization of <i>ortho</i>-hydroxyacetophenones with <i>in situ</i> generated cyclopropenes: diastereoselective access to spirobenzo[<i>b</i>]oxepines and related precursors.
• Authors of publication: Prakash, Meher; Samanta, Sampak
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 2001 - 2014
• a: 8.5674 ± 0.0006 Å
• b: 9.4995 ± 0.0007 Å
• c: 9.95 ± 0.0007 Å
• α: 85.1 ± 0.006°
• β: 81.305 ± 0.006°
• γ: 68.735 ± 0.007°
• Cell volume: 745.57 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0415
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No