Information card for entry 7132120

Structure parameters

• Formula: C20 H16 Cl N O3
• Calculated formula: C20 H16 Cl N O3
• SMILES: [C@@]1([C@H](C(=C)C1=O)N1CCOC1=O)(c1ccccc1)c1ccc(cc1)Cl.[C@]1([C@@H](C(=C)C1=O)N1CCOC1=O)(c1ccccc1)c1ccc(cc1)Cl
• 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: 9.0167 ± 0.0003 Å
• b: 11.7335 ± 0.0004 Å
• c: 8.0325 ± 0.0002 Å
• α: 90°
• β: 104.733 ± 0.003°
• γ: 90°
• Cell volume: 821.88 ± 0.05 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No