Information card for entry 7152054

Structure parameters

• Formula: C39 H26
• Calculated formula: C39 H26
• SMILES: c12c(c3ccccc3c(c1C(=CC2c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccccc1
• Title of publication: Copper-catalyzed dimerization fragmentation cyclization reactions of (E)-1-en-4-yn-3-ols as a versatile approach for the synthesis of multisubstituted 1H-cyclopenta[b]naphthalenes.
• Authors of publication: Wang, Xiang-Chuan; Hu, Jie; Sun, Peng-Shuai; Zhong, Mei-Jin; Ali, Shaukat; Liang, Yong-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 7461 - 7467
• a: 11.398 ± 0.005 Å
• b: 12.638 ± 0.005 Å
• c: 20.547 ± 0.011 Å
• α: 107.151 ± 0.012°
• β: 96.768 ± 0.012°
• γ: 103.674 ± 0.008°
• Cell volume: 2691 ± 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: 0.1886
• Residual factor for significantly intense reflections: 0.1369
• Weighted residual factors for significantly intense reflections: 0.3978
• Weighted residual factors for all reflections included in the refinement: 0.4315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No