Information card for entry 7154575

Structure parameters

• Chemical name: OBR-C15H18N3O6P
• Formula: C17 H20 Cl6 N3 O6 P
• Calculated formula: C17 H20 Cl6 N3 O6 P
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.P(=O)(OC)(OC)C1=NN[C@@]2(c3c(NC2=O)cccc3)[C@H]1C(=O)OCC.ClC(Cl)Cl.ClC(Cl)Cl.P(=O)(OC)(OC)C1=NN[C@]2(c3c(NC2=O)cccc3)[C@@H]1C(=O)OCC
• Title of publication: An efficient one pot regioselective synthesis of a 3,3'-spiro-phosphonylpyrazole-oxindole framework via base mediated [1,3]-dipolar cycloaddition reaction of the Bestmann-Ohira reagent with methyleneindolinones.
• Authors of publication: Shelke, Anil M.; Suryavanshi, Gurunath
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 32
• Pages of publication: 8669 - 8675
• a: 12.1151 ± 0.0006 Å
• b: 11.4278 ± 0.0005 Å
• c: 18.5077 ± 0.0009 Å
• α: 90°
• β: 93.294 ± 0.002°
• γ: 90°
• Cell volume: 2558.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No