Information card for entry 4131500

Structure parameters

• Formula: C23 H16 O2
• Calculated formula: C23 H16 O2
• SMILES: c1cc2C(=O)C(=O)C(=C(c3ccccc3)c2c(c1)C)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: 9.573 ± 0.003 Å
• b: 17.291 ± 0.005 Å
• c: 10.693 ± 0.003 Å
• α: 90°
• β: 112.066 ± 0.007°
• γ: 90°
• Cell volume: 1640.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2759
• Weighted residual factors for all reflections included in the refinement: 0.3046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No