Information card for entry 7120733

Structure parameters

• Formula: C18 H13 Cl
• Calculated formula: C18 H13 Cl
• SMILES: Clc1ccc2c(c1)c1c(C2)c2c(cc1C)cccc2
• Title of publication: Gold(I)-Catalyzed Intramolecular Tandem Cyclization Reaction of Alkylidenecyclopropane-Containing Alkynes
• Authors of publication: Fang, Wei; Wei, Yin; Shi, Min
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.61 ± 0.003 Å
• b: 5.5852 ± 0.0007 Å
• c: 23.364 ± 0.003 Å
• α: 90°
• β: 106.224 ± 0.003°
• γ: 90°
• Cell volume: 2582.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No