Information card for entry 7120251

Structure parameters

• Chemical name: [K(18-crown-6)][PH2C(O)NHCHCMeCOO]
• Formula: C16 H31 K N O9 P
• Calculated formula: C16 H31 K N O9 P
• SMILES: PC(=O)NC(C)C1=[O][K]23456(O1)[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]2CC1
• Title of publication: Amino acid functionalisation using the 2-phosphaethynolate anion. A facile route to (phosphanyl)carbonyl-amino acids.
• Authors of publication: de Faria, Érica Neves; Jupp, Andrew; Goicoechea, Jose M.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.6146 ± 0.0002 Å
• b: 29.8779 ± 0.0005 Å
• c: 17.5654 ± 0.0003 Å
• α: 90°
• β: 99.466 ± 0.002°
• γ: 90°
• Cell volume: 4459.53 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No