Information card for entry 1553108

Structure parameters

• Chemical name: zhangshuotrienes
• Formula: C23 H25 N O5
• Calculated formula: C23 H25 N O5
• SMILES: c1ccc(cc1)C1=NC2(C(=C(\C=C\C(=O)OC)/C=C/C(=O)OC)O1)CCCCC2
• Title of publication: An efficient synthesis of gem-diiodoolefins and (E)-iodoalkenes from propargylic amides with a Cu(i)/Cu(iii) cycle
• Authors of publication: Zhang, Shuo; Chen, Ying; Wang, Jianwu; Pan, Yue; Xu, Zhenghu; Tung, Chen-Ho
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 578
• a: 9.2215 ± 0.0006 Å
• b: 10.9612 ± 0.0007 Å
• c: 11.6484 ± 0.0007 Å
• α: 87.764 ± 0.002°
• β: 69.092 ± 0.003°
• γ: 73.409 ± 0.003°
• Cell volume: 1051.48 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No