Information card for entry 1503827

Structure parameters

• Chemical name: (2S,3R)-dimethyl 2-nitro-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate
• Formula: C13 H12 N2 O8
• Calculated formula: C13 H12 N2 O8
• SMILES: c1c(N(=O)=O)ccc([C@@H]2C(C(=O)OC)([C@H]2N(=O)=O)C(=O)OC)c1
• Title of publication: Highly enantioselective synthesis of nitrocyclopropanes via organocatalytic conjugate addition of bromomalonate to alpha,beta-unsaturated nitroalkenes.
• Authors of publication: Xuan, Yi-Ning; Nie, Shao-Zhen; Dong, Li-Ting; Zhang, Jun-Min; Yan, Ming
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1583 - 1586
• a: 7.5881 ± 0.0001 Å
• b: 12.1836 ± 0.0001 Å
• c: 8.3715 ± 0.0001 Å
• α: 90°
• β: 111.943 ± 0.001°
• γ: 90°
• Cell volume: 717.88 ± 0.015 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No