Information card for entry 7213194

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: 5.7212 ± 0.0004 Å
• b: 11.5757 ± 0.0016 Å
• c: 28.177 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1866.1 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0887
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No