Information card for entry 7159780

Structure parameters

• Formula: C18 H20 N O3
• Calculated formula: C18 H20 O4
• 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: 7.7589 ± 0.0004 Å
• b: 10.0726 ± 0.0007 Å
• c: 18.9645 ± 0.001 Å
• α: 90°
• β: 95.207 ± 0.005°
• γ: 90°
• Cell volume: 1476 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No