Information card for entry 4131497

Structure parameters

• Formula: C23 H16 O2
• Calculated formula: C23 H16 O2
• SMILES: O=C1C(=C(c2c(cc(C)cc2)C1=O)c1ccccc1)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: 9.6975 ± 0.0008 Å
• b: 9.1414 ± 0.0008 Å
• c: 18.7257 ± 0.0016 Å
• α: 90°
• β: 92.867 ± 0.002°
• γ: 90°
• Cell volume: 1657.9 ± 0.2 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: 0.0572
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No