Information card for entry 1514977

Structure parameters

• Chemical name: Ethyl 2(R)-[3(R)-(4'-methoxy-phenyl)-2(R),4(S)-dinitro-1(R)cyclohexyl] propanoate
• Formula: C18 H24 N2 O7
• Calculated formula: C18 H24 N2 O7
• SMILES: O(c1ccc([C@@H]2[C@@H](N(=O)=O)CC[C@@H]([C@H]2N(=O)=O)[C@@H](C(=O)OCC)C)cc1)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: 5.5811 ± 0.0005 Å
• b: 12.5943 ± 0.0015 Å
• c: 26.723 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No