Information card for entry 7112096

Structure parameters

• Formula: C33 H33 Cl O4
• Calculated formula: C33 H33 Cl O4
• SMILES: c1(c(cc(c2c1CC(C2)(C(=O)OCC)C(=O)OCC)Cl)c1ccc(cc1)CC)C#Cc1ccc(cc1)CC
• 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: 12.1117 ± 0.0009 Å
• b: 15.15 ± 0.0012 Å
• c: 31.225 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5729.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No