Information card for entry 7132118

Structure parameters

• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: c1(ccccc1)C1(C(C(=C)C1=O)N1C(=O)OCC1)c1ccccc1
• Title of publication: Stereo- and Regiocontrol in Intermolecular [2+2] Cycloadditions between Diarylketenes and Allenamides to Access Substituted α-Methylenecyclobutanones.
• Authors of publication: Liu, Rai-Shung; Kshirsagar, Akshay Suresh; More, Sayaji Arjun
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 8.86145 ± 0.0001 Å
• b: 18.8062 ± 0.0002 Å
• c: 19.06566 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3177.3 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No