Information card for entry 4033621

Structure parameters

• Formula: C29 H20 O2
• Calculated formula: C29 H20 O2
• SMILES: o1c(c(c(c(c1=O)c1ccccc1)c1ccccc1)c1ccccc1)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: 10.2861 ± 0.0004 Å
• b: 12.2992 ± 0.0004 Å
• c: 18.0217 ± 0.0007 Å
• α: 85.011 ± 0.003°
• β: 79.264 ± 0.003°
• γ: 71.536 ± 0.003°
• Cell volume: 2123.76 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0902
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No