Information card for entry 7103306

Structure parameters

• Common name: (S)-N-(1,1-Dimethylethoxycarbonyl)-(pyrrolidin-2- yl)methylboronic acid
• Chemical name: (S)-N-(1,1-Dimethylethoxycarbonyl)-(pyrrolidin-2- yl)methylboronic acid
• Formula: C10 H20 B N O4
• Calculated formula: C10 H20 B N O4
• SMILES: B(O)(O)C[C@@H]1N(C(=O)OC(C)(C)C)CCC1
• Title of publication: The first example of enamine-Lewis acid cooperative bifunctional catalysis: application to the asymmetric aldol reaction.
• Authors of publication: Arnold, Kenny; Batsanov, Andrei S; Davies, Bryan; Grosjean, Christophe; Schütz, Thorben; Whiting, Andrew; Zawatzky, Kerstin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 33
• Pages of publication: 3879 - 3881
• a: 9.3385 ± 0.0009 Å
• b: 11.5001 ± 0.0011 Å
• c: 12.0643 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1295.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No