Information card for entry 4034468

Structure parameters

• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• SMILES: O1[C@H](CC)CC2([C@H]1[C@@H](C)c1ccccc1)C(=O)NC(=O)NC2=O.O1[C@@H](CC)CC2([C@@H]1[C@H](C)c1ccccc1)C(=O)NC(=O)NC2=O
• Title of publication: Asymmetric Synthesis of Tetrahydrofurans through Palladium(0)-Catalyzed [3 + 2]-Cycloaddition of Vinylcyclopropanes with Ketenes.
• Authors of publication: Mondal, Mukulesh; Panda, Manashi; McKee, Vickie; Kerrigan, Nessan J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11983 - 11991
• a: 10.566 ± 0.0002 Å
• b: 17.6181 ± 0.0004 Å
• c: 17.1644 ± 0.0004 Å
• α: 90°
• β: 99.086 ± 0.002°
• γ: 90°
• Cell volume: 3155.11 ± 0.12 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No