Information card for entry 7111234

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: O1N(C)[C@@H]2c3ccccc3OC[C@@]2(C1)c1ccc(cc1)OC.O1N(C)[C@H]2c3ccccc3OC[C@]2(C1)c1ccc(cc1)OC
• Title of publication: Novel synthesis of fused isoxazolidines via a palladium catalysed allene insertion???intramolecular 1,3-dipolar cycloaddition cascade reaction
• Authors of publication: Aftab, Tajassas; Grigg, Ronald; Ladlow, Mark; Sridharan, Visuvanathar; Thornton-Pett, Mark
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1754
• a: 12.6825 ± 0.0003 Å
• b: 11.2067 ± 0.0002 Å
• c: 11.1528 ± 0.0002 Å
• α: 90°
• β: 106.926 ± 0.001°
• γ: 90°
• Cell volume: 1516.47 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No