Information card for entry 4101873

Structure parameters

• Formula: C14 H14 Cl3 N O3
• Calculated formula: C14 H14 Cl3 N O3
• SMILES: C([C@@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)(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: 5.9 ± 0.002 Å
• b: 11.571 ± 0.005 Å
• c: 23.062 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No