Information card for entry 4035250

Structure parameters

• Formula: C16 H24 Cl N O2
• Calculated formula: C16 H24 Cl N O2
• SMILES: c1(ccc(cc1)[C@@H](C(=O)OC(C)(C)C)CNC(C)C)Cl
• Title of publication: Access to β²-Amino Acids via Enantioselective 1,4-Arylation of β-Nitroacrylates Catalyzed by Chiral Rhodium Catalysts.
• Authors of publication: Jian, Jia-Hong; Hsu, Chih-Lung; Syu, Jin-Fong; Kuo, Ting-Shen; Tsai, Ming-Kang; Wu, Ping-Yu; Wu, Hsyueh-Liang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12184 - 12191
• a: 9.6314 ± 0.0004 Å
• b: 13 ± 0.0007 Å
• c: 13.9519 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.89 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No