Information card for entry 4024518

Structure parameters

• Chemical name: Diethyl 1-hydroxy-2,5-dimethyl-4,5,6,7-tetrahydro-1H-indol-3-ylphosphonate
• Formula: C14 H24 N O4 P
• Calculated formula: C14 H24 N O4 P
• SMILES: P(=O)(c1c2c(n(O)c1C)CCC(C2)C)(OCC)OCC
• Title of publication: Reactions of Conjugate Phosphinyl- and Phosphonyl-Nitroso Alkenes with Enamines. Preparation of N-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: 12.3987 ± 0.0019 Å
• b: 8.8054 ± 0.0009 Å
• c: 15.3697 ± 0.0025 Å
• α: 90°
• β: 99.279 ± 0.013°
• γ: 90°
• Cell volume: 1656.1 ± 0.4 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: 0.201
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No