Information card for entry 4024098

Structure parameters

• Chemical name: N-(1,1-dimethylethoxycarbonyl)-(pyrrolidin-2-yl)boronic acid
• Formula: C9 H18 B N O4
• Calculated formula: C9 H18 B N O4
• SMILES: OB(O)[C@@H]1N(C(=O)OC(C)(C)C)CCC1
• Title of publication: A (-)-Sparteine-Directed Highly Enantioselective Synthesis of Boroproline. Solid- and Solution-State Structure and Properties
• Authors of publication: Andrei S. Batsanov; Christophe Grosjean; Thorben Schütz; Andrew Whiting
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6276 - 6279
• a: 6.5412 ± 0.0006 Å
• b: 9.2157 ± 0.0008 Å
• c: 20.015 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1206.54 ± 0.19 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: 0.0326
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No