Information card for entry 1555466

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O=c1ccc(O)ccc1C(=O)c1ccc(cc1)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: 13.899 ± 0.003 Å
• b: 6.5834 ± 0.0012 Å
• c: 14.579 ± 0.003 Å
• α: 90°
• β: 117.751 ± 0.003°
• γ: 90°
• Cell volume: 1180.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No