Information card for entry 1555470

Structure parameters

• Formula: C19 H14 O3
• Calculated formula: C19 H14 O3
• SMILES: O=c1c(cc(ccc1C(=O)c1ccccc1)C)c1occc1
• 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: 6.866 ± 0.005 Å
• b: 10.24 ± 0.007 Å
• c: 11.188 ± 0.007 Å
• α: 69.311 ± 0.011°
• β: 72.734 ± 0.012°
• γ: 83.093 ± 0.013°
• Cell volume: 702.6 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 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: 0.1169
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No