Information card for entry 7130788

Structure parameters

• Formula: C11 H12 Cl3 N O3
• Calculated formula: C11 H12 Cl3 N O3
• SMILES: ClC(Cl)(Cl)C(=O)NC[C@H](O)COc1ccccc1
• Title of publication: Tetraarylphosphonium salt-catalyzed formal [3+2] cycloaddition between epoxides and trichloroacetonitrile for the synthesis of β-amino alcohol derivatives.
• Authors of publication: Toda, Yasunori; Shiokawa, Ryota; Iwasaki, Masaya; Yamaguchi, Daisuke; Kawamura, Keisuke; Sukegawa, Kimiya; Suga, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 5.8297 ± 0.0007 Å
• b: 14.516 ± 0.0018 Å
• c: 17.059 ± 0.002 Å
• α: 80.5156 ± 0.0016°
• β: 88.5593 ± 0.0016°
• γ: 80.2619 ± 0.0016°
• Cell volume: 1403.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No