Information card for entry 4033622

Structure parameters

• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• SMILES: o1c(c(c(c(CC)c1=O)c1ccccc1)C(=O)c1ccc(cc1)C)C1CC1
• 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: 8.4349 ± 0.0005 Å
• b: 10.8431 ± 0.0005 Å
• c: 20.7594 ± 0.0011 Å
• α: 90°
• β: 96.089 ± 0.005°
• γ: 90°
• Cell volume: 1887.95 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No