Information card for entry 1512074

Structure parameters

• Formula: C22 H22 I N2 O2 P
• Calculated formula: C22 H22 I N2 O2 P
• SMILES: [P@@](=NC(=O)OC)(N[C@@H](c1ccccc1)C)(c1c(I)cccc1)c1ccccc1
• Title of publication: DirectedOrtho-Lithiation of Aminophosphazenes: An Efficient Route to the Stereoselective Synthesis ofP-Chiral Compounds
• Authors of publication: Casimiro, María; Roces, Laura; García-Granda, Santiago; Iglesias, María José; López Ortiz, Fernando
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2378
• a: 10.0452 ± 0.0016 Å
• b: 10.5711 ± 0.0017 Å
• c: 20.709 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No