Information card for entry 2017046

Structure parameters

• Chemical name: <i>tert</i>-butyl 2-(4-bromo-1-hydroxybutyl)-5-oxo-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate
• Formula: C13 H20 Br N O4
• Calculated formula: C13 H20 Br N O4
• SMILES: BrCCC[C@H](O)[C@@H]1N(C(=O)C=C1)C(=O)OC(C)(C)C.BrCCC[C@@H](O)[C@H]1N(C(=O)C=C1)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: 8.834 ± 0.0009 Å
• b: 9.075 ± 0.0009 Å
• c: 10.7283 ± 0.001 Å
• α: 104.176 ± 0.007°
• β: 113.759 ± 0.007°
• γ: 101.367 ± 0.008°
• Cell volume: 719.57 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes