Information card for entry 4032037

Structure parameters

• Chemical name: 4-tert-butyl 2-ethyl 5-(4-bromo-3-iodophenyl)-1-ethyl-4-methylpyrrolidine-2,4-dicarboxylate
• Formula: C24 H33 Br I N O5
• Calculated formula: C24 H33 Br I N O5
• SMILES: Ic1cc([C@@H]2N([C@H](C(=O)OCC)C[C@]2(C)C(=O)OC(C)(C)C)C(=O)C(C)(C)C)ccc1Br.Ic1cc([C@H]2N([C@@H](C(=O)OCC)C[C@@]2(C)C(=O)OC(C)(C)C)C(=O)C(C)(C)C)ccc1Br
• Title of publication: Flow carbonylation of sterically hindered ortho-substituted iodoarenes.
• Authors of publication: Mallia, Carl J.; Walter, Gary C.; Baxendale, Ian R.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1503 - 1511
• a: 8.8223 ± 0.0005 Å
• b: 9.7894 ± 0.0005 Å
• c: 17.1881 ± 0.0009 Å
• α: 94.4785 ± 0.0019°
• β: 101.255 ± 0.0019°
• γ: 116.252 ± 0.0017°
• Cell volume: 1282.73 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No