Information card for entry 1553169

Structure parameters

• Chemical name: alkyne amide
• Formula: C33 H41 N O9
• Calculated formula: C33 H41 N O9
• SMILES: o1c(/C(=C(/c2oc(OC)c(c2CCCC)C(=O)OC)c2ccccc2)C(=O)N(C)C)c(c(C(=O)OC)c1OC)CCCC
• Title of publication: Successive Cu/Pd transmetalation relay catalysis in stereoselective synthesis of tetraarylethenes
• Authors of publication: Song, Chuanling; Sun, Yihua; Wang, Jianwu; Chen, Hui; Yao, Jiannian; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1366
• a: 9.7518 ± 0.0003 Å
• b: 17.4971 ± 0.0005 Å
• c: 20.0458 ± 0.0007 Å
• α: 90°
• β: 101.206 ± 0.003°
• γ: 90°
• Cell volume: 3355.17 ± 0.19 ų
• Cell temperature: 298.5 ± 0.2 K
• Ambient diffraction temperature: 298.5 ± 0.2 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: 0.1056
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No