Information card for entry 7062240

Structure parameters

• Common name: TJ-PhBF
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: c1(c(cc2c(c1)cc(c1ccccc1)o2)OC)O
• Title of publication: Organic redox cascade cyclization of 2-alkynylquinones by ascorbic acid in combination with a copper catalyst and its application to formal synthesis of liphagal
• Authors of publication: Jeong, Taejoo; Okanishi, Yusuke; Yotsui, Sora; Kim, In Su; Yoshimitsu, Takehiko
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 3425 - 3429
• a: 8.3998 ± 0.0014 Å
• b: 5.6694 ± 0.0009 Å
• c: 12.814 ± 0.002 Å
• α: 90°
• β: 106.089 ± 0.006°
• γ: 90°
• Cell volume: 586.32 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0559
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No