Information card for entry 7154629

Structure parameters

• Formula: C19 H15 F N3 O5 P
• Calculated formula: C19 H15 F N3 O5 P
• SMILES: P(=O)(OC)(OC)c1nn2C(=O)Nc3ccc(F)cc3c2c1C(=O)c1ccccc1
• Title of publication: Substrate-controlled product-selectivity in the reaction of the Bestmann-Ohira reagent with N-unprotected isatin-derived olefins.
• Authors of publication: Gupta, Ashis Kumar; Ahamad, Shakir; Gupta, Ekta; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 38
• Pages of publication: 9783 - 9788
• a: 8.955 ± 0.002 Å
• b: 9.519 ± 0.002 Å
• c: 12.242 ± 0.003 Å
• α: 90.177 ± 0.003°
• β: 94.21 ± 0.003°
• γ: 116.002 ± 0.004°
• Cell volume: 934.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No