Information card for entry 4035425

Structure parameters

• Formula: C95 H132 N11 O9 Zn2
• Calculated formula: C95 H132 N11 O9 Zn2
• SMILES: [Zn]123([O]=N4([C@H](C(=[O]1)Nc1c(C)cccc1C)CCCC4)CCCN1([C@@H](CCCC1)C(=[O]2)Nc1c(C(C)C)cc(C(C)C)cc1)=[O]3)([n]1ccccc1)[n]1ccccc1.[OH2][Zn]123([O]=C(Nc4c(cc(C(C)C)cc4C(C)C)C(C)C)[C@H]4N(=[O]3)(CCCC4)CCCN3(=[O]2)CCCC[C@H]3C(=[O]1)Nc1c(cc(cc1C(C)C)C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Zinc(II)-Catalyzed Asymmetric Diels-Alder Reaction of ( E)-1-Phenyl Dienes with β,γ-Unsaturated α-Ketoesters.
• Authors of publication: Xiong, Qian; Lin, Lili; Zhao, Xiaohu; Lang, Jiawen; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12527 - 12534
• a: 30.7793 ± 0.0011 Å
• b: 25.5618 ± 0.0006 Å
• c: 18.8361 ± 0.0007 Å
• α: 90°
• β: 107.606 ± 0.004°
• γ: 90°
• Cell volume: 14125.6 ± 0.9 ų
• Cell temperature: 141 ± 0.1 K
• Ambient diffraction temperature: 141 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1395
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.3236
• Weighted residual factors for all reflections included in the refinement: 0.3693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No