Information card for entry 1514979

Structure parameters

• Chemical name: ethyl (2R)-2-[(1R,2R,3R,4S)-3-(4-methoxyphenyl)- 2,4-dinitrocyclohexyl]propanoate
• Formula: C18 H24 N2 O7
• Calculated formula: C18 H24 N2 O7
• SMILES: O=N(=O)[C@H]1[C@@H]([C@@H](N(=O)=O)CC[C@@H]1[C@H](C(=O)OCC)C)c1ccc(OC)cc1.O=N(=O)[C@@H]1[C@H]([C@H](N(=O)=O)CC[C@H]1[C@@H](C(=O)OCC)C)c1ccc(OC)cc1
• 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: 12.8847 ± 0.0013 Å
• b: 5.6274 ± 0.0005 Å
• c: 25.767 ± 0.002 Å
• α: 90°
• β: 92.776 ± 0.009°
• γ: 90°
• Cell volume: 1866.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No