Information card for entry 1548417

Structure parameters

• Formula: C15 H20 I N O3 S
• Calculated formula: C15 H20 I N O3 S
• SMILES: IC(CN(S(=O)(=O)c1ccc(cc1)C)CC=C(C)C)C=O
• 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: 11.4472 ± 0.0004 Å
• b: 5.3308 ± 0.0002 Å
• c: 28.617 ± 0.002 Å
• α: 90°
• β: 95.192 ± 0.007°
• γ: 90°
• Cell volume: 1739.12 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No