Information card for entry 7154453

Structure parameters

• Chemical name: (1R*,3R*)-2,2-dichloro-3-hydroxy-3-(4-nitrophenyl)-1-(p-tolyl)propyl 4-nitrobenzoate
• Formula: C23 H18 Cl2 N2 O7
• Calculated formula: C23 H18 Cl2 N2 O7
• SMILES: ClC(Cl)([C@H](O)c1ccc(N(=O)=O)cc1)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
• 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: 8.4445 ± 0.0004 Å
• b: 15.4187 ± 0.0007 Å
• c: 17.2259 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2242.87 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No