Information card for entry 4033623

Structure parameters

• Formula: C31 H22 O3
• Calculated formula: C31 H22 O3
• SMILES: o1c(=O)c(c2ccccc2)c(c(c1c1ccccc1)C(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Regioselective Synthesis of 5-Metalated 2-Pyrones by Intramolecular Oxymetalation of Carbonyl-ene-yne Compounds Using Indium Trihalide.
• Authors of publication: Yata, Tetsuji; Kita, Yuji; Nishimoto, Yoshihiro; Yasuda, Makoto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14330 - 14341
• a: 10.4592 ± 0.0008 Å
• b: 8.1844 ± 0.0006 Å
• c: 13.6348 ± 0.001 Å
• α: 90°
• β: 100.54 ± 0.007°
• γ: 90°
• Cell volume: 1147.48 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No