Information card for entry 4024519

Structure parameters

• Chemical name: 3-(Diphenylphosphoryl)-4-isopropyl-2-methyl-1H-pyrrol-1-ol
• Formula: C20 H22 N O2 P
• Calculated formula: C20 H22 N O2 P
• SMILES: P(=O)(c1c(n(O)cc1C(C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of Conjugate Phosphinyl- and Phosphonyl-Nitroso Alkenes with Enamines. Preparation ofN-Hydroxypyrrole Derivatives
• Authors of publication: Jesús M. de los Santos; Roberto Ignacio; Domitila Aparicio; Francisco Palacios; José M. Ezpeleta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3444 - 3448
• a: 9.8044 ± 0.0008 Å
• b: 9.031 ± 0.0005 Å
• c: 20.3865 ± 0.0018 Å
• α: 90°
• β: 103.872 ± 0.006°
• γ: 90°
• Cell volume: 1752.45 ± 0.22 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.612
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No