Information card for entry 7154212

Structure parameters

• Formula: C16 H21 N2 O6 P
• Calculated formula: C16 H21 N2 O6 P
• SMILES: P(=O)(OC)(OC)c1n[nH]c(C=C)c1c1cc(OC)c(OC)c(OC)c1
• Title of publication: Domino reaction involving the Bestmann-Ohira reagent and α,β-unsaturated aldehydes: efficient synthesis of functionalized pyrazoles.
• Authors of publication: Ahamad, Shakir; Gupta, Ashis Kumar; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1492 - 1499
• a: 10.018 ± 0.002 Å
• b: 13.304 ± 0.003 Å
• c: 13.868 ± 0.003 Å
• α: 90°
• β: 105.637 ± 0.003°
• γ: 90°
• Cell volume: 1779.9 ± 0.7 ų
• Cell temperature: 293 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: 0.0338
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No