Information card for entry 1559508

Structure parameters

• Common name: erythro-3-Methoxy-5-(alpha-trichloroacetamido)benzyl-2-isoxazoline
• Formula: C13 H13 Cl3 N2 O3
• Calculated formula: C13 Cl3 N2 O3
• SMILES: ClC(Cl)(Cl)C(=O)N[C@H]([C@@H]1ON=C(OC)C1)c1ccccc1.ClC(Cl)(Cl)C(=O)N[C@@H]([C@H]1ON=C(OC)C1)c1ccccc1
• Title of publication: Synthesis of DL-Statine and DL-4-Amino-3-hydroxy-4-phenylbutanoic Acids via the Isoxazoline Route
• Authors of publication: Halling, Karen; Torssell, Kurt B. G.; Hazell, Rita G.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 736 - 741
• a: 12.173 ± 0.002 Å
• b: 6.018 ± 0.001 Å
• c: 22.224 ± 0.004 Å
• α: 90°
• β: 77.29 ± 0.01°
• γ: 90°
• Cell volume: 1588.2 ± 0.5 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No