Information card for entry 7159082

Structure parameters

• Chemical name: diethyl (phenyl(propionamido)methyl)phosphonate
• Formula: C14 H22 N O4 P
• Calculated formula: C14 H22 N O4 P
• SMILES: P(=O)(OCC)(OCC)C(NC(=O)CC)c1ccccc1
• Title of publication: New N-acyl- as well as N-phosphonoylmethyl- and N-phosphinoylmethyl-α-amino-benzylphosphonates by acylation and a tandem Kabachnik–Fields protocol
• Authors of publication: Varga, Petra Regina; Karaghiosoff, Konstantin; Sári, Éva Viktória; Simon, András; Hegedűs, László; Drahos, László; Keglevich, György
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1709 - 1718
• a: 7.2778 ± 0.0002 Å
• b: 10.1592 ± 0.0004 Å
• c: 10.846 ± 0.0004 Å
• α: 91.681 ± 0.003°
• β: 102.741 ± 0.003°
• γ: 101.624 ± 0.003°
• Cell volume: 763.84 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No