Information card for entry 7109027

Structure parameters

• Formula: C14 H12 Cl2 N2 O4
• Calculated formula: C14 H12 Cl2 N2 O4
• SMILES: ClC(Cl)(C(=O)c1n(C)ccc1)C(O)c1ccc(N(=O)=O)cc1
• Title of publication: Reduction of 2,2,2-trichloro-1-arylethanones by RMgX: mechanistic investigation and the synthesis of substituted alpha,alpha-dichloroketones
• Authors of publication: Ali H. Essa; Reinner I. Lerrick; Floriana Tuna; Ross W. Harrington; William Clegg; Michael J. Hall
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2756
• a: 8.449 ± 0.0005 Å
• b: 21.9722 ± 0.0012 Å
• c: 8.5158 ± 0.0006 Å
• α: 90°
• β: 112.479 ± 0.007°
• γ: 90°
• Cell volume: 1460.78 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No