Information card for entry 7154456

Structure parameters

• Chemical name: ((2R*,3R*)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl)(p-tolyl)methanone
• Formula: C16 H12 Cl N O4
• Calculated formula: C16 H12 Cl N O4
• SMILES: Cl[C@]1(O[C@H]1c1ccc(N(=O)=O)cc1)C(=O)c1ccc(C)cc1.Cl[C@@]1(O[C@@H]1c1ccc(N(=O)=O)cc1)C(=O)c1ccc(C)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: 15.66 ± 0.002 Å
• b: 7.1579 ± 0.001 Å
• c: 14.548 ± 0.002 Å
• α: 90°
• β: 113.366 ± 0.004°
• γ: 90°
• Cell volume: 1497 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No