Information card for entry 7108321

Structure parameters

• Formula: C31 H37 B F4 N2 O3
• Calculated formula: C31 H37 B F4 N2 O3
• SMILES: O=C(N1C(=O)OC([C@H]1C(C)C)(C)C)[C@H](C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: (‒)-(S)-Nakinadine B: first asymmetric synthesis
• Authors of publication: Stephen G. Davies; James A. Lee; Paul M. Roberts; Rushabh S. Shah; James E. Thomson
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9236
• a: 11.9648 ± 0.0003 Å
• b: 11.3421 ± 0.0004 Å
• c: 12.6719 ± 0.0004 Å
• α: 90°
• β: 117.419 ± 0.0013°
• γ: 90°
• Cell volume: 1526.48 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9551
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No