Information card for entry 4131495

Structure parameters

• Formula: C19 H15 Br O2
• Calculated formula: C19 H15 Br O2
• SMILES: BrCCC1=C(c2c(cc(cc2)C)C(=O)C1=O)c1ccccc1
• Title of publication: Experimental and Theoretical Studies on Iron-Promoted Oxidative Annulation of Arylglyoxal with Alkyne: Unusual Addition and Migration on the Aryl Ring.
• Authors of publication: Hung, Chen-Hsun; Gandeepan, Parthasarathy; Cheng, Lin-Chieh; Chen, Liang-Yu; Cheng, Mu-Jeng; Cheng, Chien-Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 47
• Pages of publication: 17015 - 17021
• a: 20.087 ± 0.005 Å
• b: 8.0724 ± 0.0018 Å
• c: 19.633 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No