Information card for entry 4030061

Structure parameters

• Formula: C27 H22 O2
• Calculated formula: C27 H22 O2
• SMILES: c1ccccc1C1CC/C(C=1C(=O)c1ccccc1)=C(/C(=O)C)c1ccccc1
• 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: 7.7829 ± 0.0004 Å
• b: 11.0201 ± 0.0006 Å
• c: 13.5855 ± 0.0008 Å
• α: 66.136 ± 0.003°
• β: 76.156 ± 0.003°
• γ: 73.462 ± 0.003°
• Cell volume: 1011.22 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1867
• 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