Information card for entry 7153997

Structure parameters

• Formula: C19 H18 Cl N O4
• Calculated formula: C19 H18 Cl N O4
• SMILES: c1(ccccc1)[C@](C(=O)OC)(CC(=C)C(=O)Nc1ccc(cc1)Cl)O
• Title of publication: Catalytic amide allylation of α-ketoesters: extremely high enantioselective synthesis of ester functionalised α-methylene-γ-butyrolactones.
• Authors of publication: Takahashi, Masaki; Murata, Yusuke; Ishida, Masahiro; Yagishita, Fumitoshi; Sakamoto, Masami; Sengoku, Tetsuya; Yoda, Hidemi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 39
• Pages of publication: 7686 - 7689
• a: 6.627 ± 0.0003 Å
• b: 7.9739 ± 0.0003 Å
• c: 32.9949 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1743.55 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0417
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No