Information card for entry 1514976

Structure parameters

• Chemical name: (+)-Ethyl (2R,4S-dinitro-3R-phenyl-1S-cyclohexyl) acetate
• Formula: C16 H20 N2 O6
• Calculated formula: C16 H20 N2 O6
• SMILES: CCOC(C[C@@H]1CC[C@@H]([C@H]([C@@H]1N(=O)=O)c1ccccc1)N(=O)=O)=O
• Title of publication: Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction
• Authors of publication: Rajkumar, Sundaram; Shankland, Kenneth; Brown, Geoffrey D.; Cobb, Alexander J. A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 584
• a: 7.95486 ± 0.00005 Å
• b: 10.00542 ± 0.00006 Å
• c: 20.80472 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1655.88 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No