Information card for entry 7154454

Structure parameters

• Chemical name: (1R*,3R*)-1-(4-(tert-butyl)phenyl)-2,2-dichloro-3-hydroxy-3-(4-nitrophenyl)propyl 4-nitrobenzoate
• Formula: C27 H24 Cl5 N2 O7
• Calculated formula: C27 H24 Cl5 N2 O7
• SMILES: ClC(Cl)([C@@H](OC(=O)c1ccc(N(=O)=O)cc1)c1ccc(C(C)(C)C)cc1)[C@H](c1ccc(N(=O)=O)cc1)O.ClC(Cl)Cl.ClC(Cl)([C@H](OC(=O)c1ccc(N(=O)=O)cc1)c1ccc(C(C)(C)C)cc1)[C@@H](c1ccc(N(=O)=O)cc1)O.ClC(Cl)Cl
• 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: 6.7051 ± 0.0003 Å
• b: 14.1443 ± 0.0006 Å
• c: 15.7774 ± 0.0006 Å
• α: 90°
• β: 101.326 ± 0.004°
• γ: 90°
• Cell volume: 1467.17 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No