Information card for entry 7154451

Structure parameters

• Chemical name: 2,2-dichloro-3-hydroxy-3-(4-nitrophenyl)-1-(p-tolyl)propan-1-one
• Formula: C16 H13 Cl2 N O4
• Calculated formula: C16 H13 Cl2 N O4
• SMILES: ClC(Cl)(C(=O)c1ccc(C)cc1)C(O)c1ccc(N(=O)=O)cc1
• Title of publication: Grignard-mediated reduction of 2,2,2-trichloro-1-arylethanones.
• Authors of publication: Essa, Ali H.; Lerrick, Reinner I.; Çiftçi, Eçe; Harrington, Ross W.; Waddell, Paul G.; Clegg, William; Hall, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5793 - 5803
• a: 8.4691 ± 0.0005 Å
• b: 9.8694 ± 0.0006 Å
• c: 10.0248 ± 0.0005 Å
• α: 87.037 ± 0.004°
• β: 87.379 ± 0.004°
• γ: 65.674 ± 0.005°
• Cell volume: 762.23 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No