Information card for entry 4034207

Structure parameters

• Formula: C27 H25 Br O
• Calculated formula: C27 H25 Br O
• SMILES: Brc1ccc(C(=O)[C@@H]2[C@H](C(C2)(c2ccccc2)c2ccccc2)C=C(C)C)cc1.Brc1ccc(C(=O)[C@H]2[C@@H](C(C2)(c2ccccc2)c2ccccc2)C=C(C)C)cc1
• Title of publication: Visible-Light-Triggered Selective Intermolecular [2+2] Cycloaddition of Extended Enones: 2-Oxo-3-enoates and 2,4-Dien-1-ones with Olefins.
• Authors of publication: Zhao, Lei-Min; Lei, Tao; Liao, Rong-Zhen; Xiao, Hongyan; Chen, Bin; Ramamurthy, Vaidhyanathan; Tung, Chen-Ho; Wu, Li-Zhu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9257 - 9269
• a: 9.0295 ± 0.0018 Å
• b: 10.82 ± 0.002 Å
• c: 12.555 ± 0.003 Å
• α: 67.84 ± 0.03°
• β: 79.96 ± 0.03°
• γ: 73.35 ± 0.03°
• Cell volume: 1085.3 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No