Information card for entry 7119571

Structure parameters

• Formula: C32 H35 Cl N2 O7
• Calculated formula: C32 H35 Cl N2 O7
• SMILES: Clc1ccc(OC(=O)N2C[C@@H]3C=C[C@H]2[C@]2([C@@H]3C(=O)OC(C)(C)C)C(=O)N(c3c2cc(cc3)C)C(=O)OC(C)(C)C)cc1
• Title of publication: Highly diastereo- and enantioselective synthesis of spirooxindole-cyclohexaneamides through N,N'-dioxide/Ni(ii)-catalyzed Diels-Alder reactions.
• Authors of publication: Zhou, Yuhang; Lu, Yan; Hu, Xinyue; Mei, Hongjiang; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2060 - 2063
• a: 14.196 ± 0.0004 Å
• b: 10.2666 ± 0.0004 Å
• c: 22.5256 ± 0.0006 Å
• α: 90°
• β: 104.088 ± 0.003°
• γ: 90°
• Cell volume: 3184.24 ± 0.18 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No