Information card for entry 1553168

Structure parameters

• Chemical name: alkyne-butyle
• Formula: C36 H40 O8
• Calculated formula: C36 H40 O8
• SMILES: C(Cc1c(C(=O)OC)c(oc1/C(c1ccccc1)=C(\c1c(CCCC)c(C(=O)OC)c(o1)OC)c1ccccc1)OC)CC
• 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: 8.621 ± 0.0011 Å
• b: 21.744 ± 0.003 Å
• c: 18.379 ± 0.002 Å
• α: 90°
• β: 100.954 ± 0.003°
• γ: 90°
• Cell volume: 3382.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No