Information card for entry 7213197

Structure parameters

• Formula: C21 H21 F N O2 P
• Calculated formula: C21 H21 F N O2 P
• SMILES: [P@]1(=O)(O[C@@H]([C@@H](N1C)C)c1ccccc1)[C@@H](F)c1cc2ccccc2cc1
• Title of publication: Preparation of chiral α-monofluoroalkylphosphonic acids and their evaluation as inhibitors of protein tyrosine phosphatase 1B
• Authors of publication: Kotoris, Christopher C.; Wen, Wendy; Lough, Alan; Taylor, Scott D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1271
• a: 6.6666 ± 0.0004 Å
• b: 12.1266 ± 0.0005 Å
• c: 11.6697 ± 0.0006 Å
• α: 90°
• β: 96.744 ± 0.003°
• γ: 90°
• Cell volume: 936.89 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0393
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No