Information card for entry 7157580

Structure parameters

• Formula: C23 H17 Cl
• Calculated formula: C23 H17 Cl
• SMILES: Clc1cc2c3c4c5c(c4ccc3c(cc2cc1)CCC)cccc5
• Title of publication: Gold-catalyzed dual C-C bond cleavage of biphenylenes bearing a pendant alkyne at ambient temperature.
• Authors of publication: Takano, Hideaki; Okazaki, Sari; Nishibe, Shun; Ito, Takeharu; Shiozawa, Natsumi; Sugimura, Natsuhiko; Kanyiva, Kyalo Stephen; Shibata, Takanori
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5826 - 5831
• a: 7.5655 ± 0.0002 Å
• b: 10.9027 ± 0.0003 Å
• c: 11.088 ± 0.0003 Å
• α: 113.594 ± 0.008°
• β: 103.447 ± 0.007°
• γ: 93.898 ± 0.007°
• Cell volume: 801.74 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0508
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No