Information card for entry 7154628

Structure parameters

• Formula: C19 H20 N3 O5 P
• Calculated formula: C19 H20 N3 O5 P
• SMILES: P(=O)(OC)(OC)C1=NN[C@@]2(C(=O)Nc3ccccc23)[C@@H]1c1ccc(OC)cc1.P(=O)(OC)(OC)C1=NN[C@]2(C(=O)Nc3ccccc23)[C@H]1c1ccc(OC)cc1
• 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: 14.39 ± 0.003 Å
• b: 9.587 ± 0.0016 Å
• c: 14.773 ± 0.003 Å
• α: 90°
• β: 107.651 ± 0.002°
• γ: 90°
• Cell volume: 1942.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No