Information card for entry 4514121

Structure parameters

• Formula: C24 H17 Cl O
• Calculated formula: C24 H17 Cl O
• SMILES: Clc1cc2c(cc1)cc(c(c2c1ccccc1)CC=O)c1ccccc1
• Title of publication: Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization‒Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes
• Authors of publication: Yu, Liu-Zhu; Wei, Yin; Shi, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4242
• a: 9.3854 ± 0.0018 Å
• b: 9.6615 ± 0.0018 Å
• c: 11.064 ± 0.002 Å
• α: 87.814 ± 0.004°
• β: 68.304 ± 0.004°
• γ: 85.999 ± 0.004°
• Cell volume: 929.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No