Information card for entry 7152155

Structure parameters

• Formula: C17 H14 Cl N O4
• Calculated formula: C17 H14 Cl N O4
• SMILES: Clc1c([C@H]([C@]2(C(=O)Oc3c2cccc3)C)CN(=O)=O)cccc1
• Title of publication: Asymmetric Michael addition reactions of 3-substituted benzofuran-2(3H)-ones to nitroolefins catalyzed by a bifunctional tertiary-amine thiourea.
• Authors of publication: Li, Xin; Xue, Xiao-Song; Liu, Cong; Wang, Bin; Tan, Bo-Xuan; Jin, Jia-Lu; Zhang, Yue-Yan; Dong, Nan; Cheng, Jin-Pei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 413 - 420
• a: 14.217 ± 0.0014 Å
• b: 7.484 ± 0.0008 Å
• c: 14.487 ± 0.0015 Å
• α: 90°
• β: 93.356 ± 0.007°
• γ: 90°
• Cell volume: 1538.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No