Information card for entry 4026410

Structure parameters

• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• SMILES: Cc1c(c2ccccc2[nH]1)[C@H]([C@H](C)N(=O)=O)C(=O)OC(C)(C)C
• Title of publication: Catalytic Asymmetric Friedel-Crafts/Protonation of Nitroalkenes and N-Heteroaromatics
• Authors of publication: Takayoshi Arai; Atsuko Awata; Makiko Wasai; Naota Yokoyama; Hyuma Masu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5450 - 5456
• a: 13.252 ± 0.004 Å
• b: 8.312 ± 0.003 Å
• c: 16.889 ± 0.005 Å
• α: 90°
• β: 105.957 ± 0.004°
• γ: 90°
• Cell volume: 1788.7 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No