Information card for entry 4021945

Structure parameters

• Formula: C18 H29 N O5.5 P
• Calculated formula: C18 H29 N O5.5 P
• SMILES: [P@@]1(=O)(OCC)OC[C@@H](NC(=O)OC(C)(C)C)[C@@H]([C@@H]1C)c1ccccc1.O
• Title of publication: Diastereoselective Synthesis of 2-Amino-4-phosphonobutanoic Acids by Electrophilic Substitution and Tin-Peterson Olefination of Bis-lactim Ethers Derived from cyclo-[L-AP4-D-Val]
• Authors of publication: María C. Fernández; Aniana Díaz; Juan J. Guillín; Olga Blanco; María Ruiz; Vicente Ojea
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6958 - 6974
• a: 15.3035 ± 0.0016 Å
• b: 10.3641 ± 0.0011 Å
• c: 14.1931 ± 0.0015 Å
• α: 90°
• β: 101.189 ± 0.002°
• γ: 90°
• Cell volume: 2208.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No