Information card for entry 1548418

Structure parameters

• Formula: C16 H19 N O2 S
• Calculated formula: C16 H19 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@]2(C#C)[C@H](C2(C)C)C1)c1ccc(C)cc1
• Title of publication: Asymmetric intramolecular alpha-cyclopropanation of aldehydes using a donor/acceptor carbene mimetic
• Authors of publication: Chaosheng Luo; Zhen Wang; Yong Huang
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 10041
• a: 5.9278 ± 0.0001 Å
• b: 8.3994 ± 0.0002 Å
• c: 31.263 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.58 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No