Information card for entry 1553758

Structure parameters

• Formula: C17 H18 Br F3 N2 O6
• Calculated formula: C17 H18 Br F3 N2 O6
• SMILES: Brc1c(cccc1)[C@H]1[C@H](C(F)(F)F)NC(C(=O)OCC)(C(=O)OCC)[C@@H]1N(=O)=O
• Title of publication: Squaramide-catalyzed domino Michael/aza-Henry [3 + 2] cycloaddition: asymmetric synthesis of functionalized 5-trifluoromethyl and 3-nitro substituted pyrrolidines
• Authors of publication: Liu, Qiang; Zhao, Kun; Zhi, Ying; Raabe, Gerhard; Enders, Dieter
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1416
• a: 8.3955 ± 0.0002 Å
• b: 14.09 ± 0.0004 Å
• c: 16.7651 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1983.19 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections: 1.002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No