Information card for entry 1502927

Structure parameters

• Chemical name: 4-(3-{[bis(dimethylamino)phosphoryl]oxy}pyridin-4-yl) phenyl trifluoromethanesulfonate
• Formula: C16 H19 F3 N3 O5 P S
• Calculated formula: C16 H19 F3 N3 O5 P S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)c1c(OP(=O)(N(C)C)N(C)C)cncc1)C(F)(F)F
• Title of publication: Phosphorodiamidate-directed metalation of N-heterocycles using Mg- and Zn-TMP bases.
• Authors of publication: Rohbogner, Christoph J.; Wirth, Stefan; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1984 - 1987
• a: 10.2499 ± 0.0004 Å
• b: 10.0927 ± 0.0004 Å
• c: 19.7258 ± 0.0008 Å
• α: 90°
• β: 98.197 ± 0.004°
• γ: 90°
• Cell volume: 2019.77 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No