Information card for entry 7159155

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: O1c2c(C3C(C=C(C=3)C(=O)OCC)=C1c1ccc(cc1)C)cccc2
• 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: 11.8421 ± 0.0003 Å
• b: 14.4124 ± 0.0005 Å
• c: 20.4372 ± 0.0007 Å
• α: 90°
• β: 101.814 ± 0.003°
• γ: 90°
• Cell volume: 3414.19 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0358
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No