Information card for entry 1555467

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: O=c1ccc(ccc1C(=O)c1ccccc1)c1ccccc1
• 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: 7.3238 ± 0.0008 Å
• b: 9.814 ± 0.0011 Å
• c: 19.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.3 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No