Information card for entry 1546618

Structure parameters

• Formula: C22 H25 N3 O6 S
• Calculated formula: C22 H25 N3 O6 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N/N=C/[C@@]1(C(=O)OC(C)(C)C)C[C@H]1c1cccc(N(=O)=O)c1
• Title of publication: Metalloradical Activation of α-Formyldiazoacetates for Catalytic Asymmetric Radical Cyclopropanation of Alkenes
• Authors of publication: Xu, Xue; Wang, Yong; Cui, Xin; Wojtas, Lukasz; Zhang, Peter
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.2053 ± 0.0005 Å
• b: 5.3447 ± 0.0002 Å
• c: 15.9599 ± 0.0007 Å
• α: 90°
• β: 93.674 ± 0.001°
• γ: 90°
• Cell volume: 1124.11 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0267
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No