Information card for entry 1514978

Structure parameters

• Chemical name: ethyl 2-[(1S,2R,3R,4S)-2-methyl-2,4-dinitro-3- phenylcyclohexyl]acetate
• Formula: C17 H22 N2 O6
• Calculated formula: C17 H22 N2 O6
• SMILES: O=N(=O)[C@@H]1[C@@H](c2ccccc2)[C@](N(=O)=O)([C@@H](CC1)CC(=O)OCC)C
• 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: 10.1928 ± 0.0005 Å
• b: 6.6518 ± 0.0004 Å
• c: 12.7044 ± 0.0006 Å
• α: 90°
• β: 93.098 ± 0.005°
• γ: 90°
• Cell volume: 860.11 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No