Information card for entry 7216882

Structure parameters

• Formula: C15 H24 B N O4
• Calculated formula: C15 H24 B N O4
• SMILES: O[C@@H]1[C@@H]2[N](CC[C@@H]2OCc2ccc(OC)cc2)(C[C@@H]1O)[BH3]
• Title of publication: Asymmetric synthesis of (+)-loline, a pyrrolizidine alkaloid from rye grass and tall fescue
• Authors of publication: Blakemore, Paul R.; Kim, Sung-Kee; Schulze, Volker K.; White, James D.; Yokochi, Alexandre F. T.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 1831
• a: 8.48 ± 0.001 Å
• b: 9.322 ± 0.002 Å
• c: 20.143 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1592.3 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No