Information card for entry 4131499

Structure parameters

• Formula: C17 H11 Br O2
• Calculated formula: C17 H11 Br O2
• SMILES: BrC1=C(c2ccc(C)cc2C(=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: 10.505 ± 0.005 Å
• b: 15.956 ± 0.007 Å
• c: 7.986 ± 0.004 Å
• α: 90°
• β: 98.052 ± 0.01°
• γ: 90°
• Cell volume: 1325.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No