Information card for entry 1555472

Structure parameters

• Formula: C18 H12 O3
• Calculated formula: C18 H12 O3
• SMILES: O=C1c2c(cccc2)C(=C(O)C=C1)C(=O)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: 7.4224 ± 0.0019 Å
• b: 7.787 ± 0.002 Å
• c: 12.133 ± 0.003 Å
• α: 99.775 ± 0.005°
• β: 91.453 ± 0.005°
• γ: 97.925 ± 0.005°
• Cell volume: 683.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No