Information card for entry 7157739

Structure parameters

• Formula: C18 H14 Cl N O3
• Calculated formula: C18 H14 Cl N O3
• SMILES: Clc1ccc(c2noc(c2)CC(=O)c2ccc(OC)cc2)cc1
• Title of publication: Rhodium(III)-catalysed decarboxylative C-H functionalization of isoxazoles with alkenes and sulfoxonium ylides.
• Authors of publication: Yugandar, Somaraju; Morita, Taiki; Nakamura, Hiroyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 42
• Pages of publication: 8625 - 8628
• a: 29.8793 ± 0.0017 Å
• b: 7.7831 ± 0.0004 Å
• c: 12.7135 ± 0.0007 Å
• α: 90°
• β: 93.634 ± 0.005°
• γ: 90°
• Cell volume: 2950.6 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No