Information card for entry 7132791

Structure parameters

• Chemical name: (2S,3R)-N,N-Dimethyl-2-carboxyl-3-methyl-hexanamide
• Formula: C10 H19 N O3
• Calculated formula: C10 H19 N O3
• SMILES: OC(=O)[C@H](C(=O)N(C)C)[C@H](C)CCC
• Title of publication: Green transformation of CO₂ into γ-amino alcohols with continuous stereocenters.
• Authors of publication: Zhang, Qiuxin; Zhang, Heng; Geng, Senbai; Zhao, Xian; Liu, Shucheng; Hong, Kun; Pan, Jianming; Yan, Xingchen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 15
• Pages of publication: 2062 - 2065
• a: 5.4153 ± 0.0005 Å
• b: 11.2753 ± 0.0012 Å
• c: 9.4479 ± 0.001 Å
• α: 90°
• β: 98.633 ± 0.007°
• γ: 90°
• Cell volume: 570.34 ± 0.1 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No