Information card for entry 7109370

Structure parameters

• Formula: C12 H16 Cl N O S
• Calculated formula: C12 H16 Cl N O S
• SMILES: S(/N=C(/c1ccc(Cl)cc1)C)(=O)C(C)(C)C
• Title of publication: Highly efficient asymmetric construction of quaternary carbon-containing homoallylic and homopropargylic amines
• Authors of publication: Tao Guo; Ran Song; Bin-Hua Yuan; Xiao-Yang Chen; Xing-Wen Sun; Guo-Qiang Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5402
• a: 9.61 ± 0.0014 Å
• b: 11.5839 ± 0.0017 Å
• c: 12.0682 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No