Information card for entry 7159782

Structure parameters

• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O1C2=C(C(=O)c3c2cccc3)[C@@H]2c3ccc(OC)c(OC)c3C[C@H]1C2.O1C2=C(C(=O)c3c2cccc3)[C@H]2c3ccc(OC)c(OC)c3C[C@@H]1C2
• Title of publication: One-pot synthesis of benzofused 8-oxabicyclo[3.3.1]nonanes <i>via</i> GaCl₃-mediated cyclocondensation of <i>o</i>-allylbenzaldehydes and 1,3-dicarbonyl synthons.
• Authors of publication: Chang, Meng-Yang; Lee, Yan-Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1646 - 1653
• a: 36.9306 ± 0.0009 Å
• b: 36.9306 ± 0.0009 Å
• c: 6.4911 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7666.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No