Information card for entry 7157581

Structure parameters

• Formula: C23 H17 Cl
• Calculated formula: C23 H17 Cl
• SMILES: Clc1ccc2c(CCC)c3c4c(cccc4c4c3cccc4)c2c1
• 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: 19.2706 ± 0.0014 Å
• b: 4.9741 ± 0.0004 Å
• c: 33.688 ± 0.002 Å
• α: 90°
• β: 102.847 ± 0.007°
• γ: 90°
• Cell volume: 3148.3 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1933
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No