Information card for entry 7153680

Structure parameters

• Formula: C17 H16 Cl N O4
• Calculated formula: C17 H16 Cl N O4
• SMILES: Clc1ccc([C@H]2[C@](C(=O)OCC)(C2(C(=O)C)C(=O)C)C#N)cc1.Clc1ccc([C@@H]2[C@@](C(=O)OCC)(C2(C(=O)C)C(=O)C)C#N)cc1
• Title of publication: Tandem halogenation/Michael-initiated ring-closing reaction of α,β-unsaturated nitriles and activated methylene compounds: one-pot diastereoselective synthesis of functionalized cyclopropanes.
• Authors of publication: Xin, Xiaoqing; Zhang, Qian; Liang, Yongjiu; Zhang, Rui; Dong, Dewen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 2427 - 2435
• a: 7.7069 ± 0.001 Å
• b: 10.4968 ± 0.0014 Å
• c: 11.1874 ± 0.0015 Å
• α: 93.206 ± 0.002°
• β: 102.273 ± 0.002°
• γ: 104.014 ± 0.002°
• Cell volume: 852.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No