Information card for entry 1555471

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O=c1n(c2c(c(c1O)C(=O)c1ccccc1)cccc2)C
• Title of publication: Gold-Catalyzed Synthesis of Tropone and Its Analogues via Oxidative Ring Expansion of Alkynyl Quinols.
• Authors of publication: Zhao, Jidong; Liu, Jun; Xie, Xin; Li, Shi; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5926 - 5929
• a: 4.629 ± 0.002 Å
• b: 16.421 ± 0.008 Å
• c: 17.474 ± 0.008 Å
• α: 90°
• β: 91.158 ± 0.01°
• γ: 90°
• Cell volume: 1328 ± 1.1 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0896
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No