Information card for entry 2017044

Structure parameters

• Chemical name: <i>tert</i>-butyl 2-(1-hydroxyethyl)-3-(2-nitrophenyl)-5-oxo-2,5-dihydro- 1<i>H</i>-pyrrole-1-carboxylate
• Formula: C17 H20 N2 O6
• Calculated formula: C17 H20 N2 O6
• SMILES: O=C1N([C@H](C(=C1)c1ccccc1N(=O)=O)[C@H](O)C)C(=O)OC(C)(C)C.O=C1N([C@@H](C(=C1)c1ccccc1N(=O)=O)[C@@H](O)C)C(=O)OC(C)(C)C
• Title of publication: 5-Hydroxyalkyl derivatives of <i>tert</i>-butyl 2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate: diastereoselectivity of the Mukaiyama crossed-aldol-type reaction
• Authors of publication: Vallat, Olivier; Buciumas, Ana-Maria; Neier, Reinhard; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o171 - o175
• a: 21.1117 ± 0.0008 Å
• b: 21.1117 ± 0.0008 Å
• c: 20.3244 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7845 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes