Information card for entry 7127599

Structure parameters

• Formula: C33 H24
• Calculated formula: C33 H24
• SMILES: c1(ccccc1)C#Cc1c(c(c(cc1)c1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Divergent functionalization of terminal alkynes enabled alkynylative [5+1] benzannulation of 3-acetoxy-1,4-enynes.
• Authors of publication: Wu, Li-Jun; Yang, Liang-Feng; Lv, Gui-Fen; Li, Jin-Heng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 97
• Pages of publication: 15329 - 15332
• a: 6.9996 ± 0.0008 Å
• b: 10.3778 ± 0.0012 Å
• c: 17.063 ± 0.002 Å
• α: 91.762 ± 0.001°
• β: 99.022 ± 0.001°
• γ: 105.266 ± 0.001°
• Cell volume: 1177.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No