Information card for entry 4030059

Structure parameters

• Formula: C27 H28 O2
• Calculated formula: C27 H28 O2
• SMILES: C1(C(=C2CCC(=C12)c1ccccc1)c1c(C)cc(C)c(C)c1)(C(=C)C)OC(=O)C
• 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: 8.0397 ± 0.0002 Å
• b: 17.8239 ± 0.0006 Å
• c: 15.1921 ± 0.0005 Å
• α: 90°
• β: 104.068 ± 0.0013°
• γ: 90°
• Cell volume: 2111.71 ± 0.11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No