Information card for entry 1545928

Structure parameters

• Formula: C10 H14 Cl N O
• Calculated formula: C10 H14 Cl N O
• SMILES: [Cl-].O[C@@H]1[C@@H]([NH3+])CCc2c1cccc2
• Title of publication: Organocatalytic Asymmetric Decarboxylative Amination of β-Keto Acids: Access to Optically Active α-Amino Ketones and 1,2-Amino Alcohols.
• Authors of publication: Wei, Yi; Zhang, Heng-Xia; Zeng, Jun-Liang; Nie, Jing; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2162 - 2165
• a: 4.7337 ± 0.0002 Å
• b: 6.2908 ± 0.0002 Å
• c: 33.7597 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1005.32 ± 0.06 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No