Information card for entry 7112095

Structure parameters

• Formula: C29 H25 Cl O4
• Calculated formula: C29 H25 Cl O4
• SMILES: C1(Cc2c(cc(c(c2C1)C#Cc1ccccc1)c1ccccc1)Cl)(C(=O)OCC)C(=O)OCC
• Title of publication: Convenient one-step construction of yne-functionalized aryl halides through domino cyclization from tetraynes
• Authors of publication: Hao Zhang; Qiong Hu; Lidong Li; Yimin Hu; Pingping Zhou; Xiaorong Zhang; Haifeng Xie; Fei Yin; Yadong Hu; Shaowu Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3335
• a: 9.493 ± 0.0012 Å
• b: 32.264 ± 0.004 Å
• c: 7.8878 ± 0.001 Å
• α: 90°
• β: 90.902 ± 0.002°
• γ: 90°
• Cell volume: 2415.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No