Information card for entry 4129278

Structure parameters

• Formula: C12 H17 F2 O5 P
• Calculated formula: C12 H17 F2 O5 P
• SMILES: P(=O)(OCC)(OCC)C(F)(F)[C@@H](O)/C=C/c1cocc1
• Title of publication: Combining a Clostridial enzyme exhibiting unusual active site plasticity with a remarkably facile sigmatropic rearrangement: rapid, stereocontrolled entry into densely functionalized fluorinated phosphonates for chemical biology.
• Authors of publication: Panigrahi, Kaushik; Applegate, Gregory A.; Malik, Guillaume; Berkowitz, David B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 10
• Pages of publication: 3600 - 3609
• a: 5.4421 ± 0.0007 Å
• b: 9.7834 ± 0.0013 Å
• c: 26.672 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No