Information card for entry 7154457

Structure parameters

• Chemical name: ((2R*,3R*)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl)(phenyl)methanone
• Formula: C15 H10 Cl N O4
• Calculated formula: C15 H10 Cl N O4
• SMILES: Cl[C@@]1(O[C@@H]1c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1.Cl[C@]1(O[C@H]1c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1
• 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: 7.323 ± 0.00009 Å
• b: 12.09364 ± 0.00016 Å
• c: 15.09304 ± 0.00016 Å
• α: 90°
• β: 96.2048 ± 0.001°
• γ: 90°
• Cell volume: 1328.84 ± 0.03 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No