Information card for entry 1555125

Structure parameters

• Formula: C22 H18 Br Cl3 N2 O4
• Calculated formula: C22 H18 Br Cl3 N2 O4
• SMILES: Brc1ccc(cc1)[C@@]1(/N=C/[C@@]2(C1)CC(=O)N(C2=O)c1ccccc1)C(=O)OC.ClC(Cl)Cl
• Title of publication: Organocatalyzed asymmetric formal [3 + 2] cycloaddition of isocyanoacetates with N-itaconimides: facile access to optically active spiropyrroline succinimide derivatives
• Authors of publication: Zhao, Mei-Xin; Liu, Qiang; Yu, Kun-Ming; Zhao, Xiao-Li; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 3879
• a: 13.3229 ± 0.0003 Å
• b: 6.2024 ± 0.0001 Å
• c: 15.4655 ± 0.0004 Å
• α: 90°
• β: 115.145 ± 0.003°
• γ: 90°
• Cell volume: 1156.87 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No