Information card for entry 7114938

Structure parameters

• Formula: C39 H42 B N O
• Calculated formula: C39 H42 B N O
• SMILES: C1[C@H]2C[C@H](C[N+]12[C@H](C)c1ccccc1)OCC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tandem cationic cyclisation–aziridinium ion formation–nucleophilic ring opening: new methodology for the stereocontrolled synthesis of substituted pyrrolidines
• Authors of publication: Graham, Mark A.; Thornton-Pett, Mark; Rayner, Christopher M.; Wadsworth, Alan H.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 966
• a: 9.0282 ± 0.0002 Å
• b: 9.7091 ± 0.0002 Å
• c: 10.3036 ± 0.0002 Å
• α: 114.304 ± 0.001°
• β: 97.646 ± 0.001°
• γ: 99.554 ± 0.001°
• Cell volume: 791.07 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No