Information card for entry 4101874

Structure parameters

• Formula: C11 H15 Cl6 N O3
• Calculated formula: C11 H15 Cl6 N O3
• SMILES: C([C@H](CC(=O)N[C@H](C(=O)O)C[C@@H](C(Cl)(Cl)Cl)C)C)(Cl)(Cl)Cl
• Title of publication: Valence Tautomerism in Titanium Enolates: Catalytic Radical Haloalkylation and Application in the Total Synthesis of Neodysidenin
• Authors of publication: Stéphane Beaumont; Elizabeth A. Ilardi; Lucas R. Monroe; Armen Zakarian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1482 - 1483
• a: 5.887 ± 0.004 Å
• b: 11.304 ± 0.007 Å
• c: 13.23 ± 0.008 Å
• α: 90°
• β: 98.187 ± 0.009°
• γ: 90°
• Cell volume: 871.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No