Information card for entry 4030060

Structure parameters

• Formula: C27 H21.3 F O2.15
• Calculated formula: C27 H21.3 F O2.15
• SMILES: C1(/C(CCC=1c1ccccc1)=C(\C(=O)C)c1ccccc1)C(=O)c1ccc(cc1)F.O
• Title of publication: Gold-catalyzed cycloisomerization of 1,6-diyne esters to 1H-cyclopenta[b]naphthalenes, cis-cyclopenten-2-yl δ-diketones, and bicyclo[3.2.0]hepta-1,5-dienes.
• Authors of publication: Li, Dan; Rao, Weidong; Tay, Guan Liang; Ayers, Benjamin James; Chan, Philip Wai Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11301 - 11315
• a: 10.4017 ± 0.0006 Å
• b: 9.8934 ± 0.0005 Å
• c: 20.6445 ± 0.0012 Å
• α: 90°
• β: 100.506 ± 0.002°
• γ: 90°
• Cell volume: 2088.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No