Information card for entry 7109024

Structure parameters

• Formula: C6 H2 Br2 Cl3 N O
• Calculated formula: C6 H2 Br2 Cl3 N O
• SMILES: Brc1[nH]c(cc1Br)C(=O)C(Cl)(Cl)Cl
• 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: 9.971 ± 0.003 Å
• b: 16.52 ± 0.004 Å
• c: 6.6012 ± 0.0016 Å
• α: 90°
• β: 102.18 ± 0.02°
• γ: 90°
• Cell volume: 1062.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No