Information card for entry 4028826

Structure parameters

• Formula: C24 H17 I2 N O
• Calculated formula: C24 H17 I2 N O
• SMILES: Ic1c(=O)c(I)c(n(c1c1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Brønsted Acid Catalyzed and NIS-Promoted Cyclization of Diynones: Selective Synthesis of 4-Pyrone, 4-Pyridone, and 3-Pyrrolone Derivatives
• Authors of publication: Yi-Feng Qiu; Fang Yang; Zi-Hang Qiu; Mei-Jin Zhong; Li-Jing Wang; Yu-Ying Ye; Bo Song; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12018 - 12028
• a: 9.841 ± 0.0004 Å
• b: 9.5876 ± 0.0004 Å
• c: 22.784 ± 0.002 Å
• α: 90°
• β: 94.824 ± 0.008°
• γ: 90°
• Cell volume: 2142.1 ± 0.2 ų
• Cell temperature: 291.64 ± 0.1 K
• Ambient diffraction temperature: 291.64 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No