Information card for entry 4126469

Structure parameters

• Formula: C6 H14 Cl N
• Calculated formula: C6 H14 Cl N
• SMILES: [Cl-].[NH3+][C@@H](CC)CC=C
• Title of publication: Sequential Ruthenium Catalysis for Olefin Isomerization and Oxidation: Application to the Synthesis of Unusual Amino Acids.
• Authors of publication: Liniger, Marc; Liu, Yiyang; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.0567 ± 0.0006 Å
• b: 15.0567 ± 0.0006 Å
• c: 7.3781 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.65 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No