Information card for entry 4118797

Structure parameters

• Formula: C13 H20 Cl N O2 S
• Calculated formula: C13 H20 Cl N O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N[C@@H]([C@@H](C(C)C)Cl)C.c1(ccc(cc1)C)S(=O)(=O)N[C@H]([C@H](C(C)C)Cl)C
• Title of publication: Chelation-Controlled Addition of Organozincs to α-Chloro Aldimines
• Authors of publication: Gretchen R. Stanton; Per-Ola Norrby; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17599 - 17604
• a: 10.6122 ± 0.0003 Å
• b: 11.6784 ± 0.0004 Å
• c: 12.4269 ± 0.0004 Å
• α: 90°
• β: 100.647 ± 0.002°
• γ: 90°
• Cell volume: 1513.6 ± 0.08 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0368
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No