Information card for entry 7153893

Structure parameters

• Formula: C35 H40 Cl6 N2 O3
• Calculated formula: C35 H40 Cl6 N2 O3
• SMILES: C1(=O)C(=O)N(C(/C=C(c2ccc(cc2)C)\C#Cc2ccc(cc2)C)(N1C1CCCCC1)O)C1CCCCC1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Selective synthesis of (Z)-2-enynyl-2-hydroxy-imidazolidine-4,5-diones via Cu(i)-mediated multicomponent coupling of terminal alkynes, carbodiimides and oxalyl chloride.
• Authors of publication: Zhao, Fei; Li, Yuexing; Wang, Yang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 3336 - 3339
• a: 10.058 ± 0.002 Å
• b: 25.771 ± 0.005 Å
• c: 14.912 ± 0.003 Å
• α: 90°
• β: 106.01 ± 0.03°
• γ: 90°
• Cell volume: 3715.3 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1898
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No