Information card for entry 7132117

Structure parameters

• Formula: C21 H18 Br N O4
• Calculated formula: C21 H18 Br N O4
• SMILES: Brc1cc(ccc1)[C@]1(C(=O)C(=C)[C@H]1N1CCOC1=O)c1ccc(cc1)OC.Brc1cc(ccc1)[C@@]1(C(=O)C(=C)[C@@H]1N1CCOC1=O)c1ccc(cc1)OC
• 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: 8.5723 ± 0.0002 Å
• b: 10.1918 ± 0.0003 Å
• c: 10.7219 ± 0.0003 Å
• α: 91.77 ± 0.002°
• β: 98.537 ± 0.002°
• γ: 96.489 ± 0.002°
• Cell volume: 919.34 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No