Information card for entry 4021943

Structure parameters

• Formula: C11 H16 N O5 P
• Calculated formula: C11 H16 N O5 P
• SMILES: P(=O)(O)([O-])[C@H](C[C@H]([NH3+])C(=O)O)Cc1ccccc1
• 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: 6.0341 ± 0.0001 Å
• b: 6.6249 ± 0.0002 Å
• c: 16.5069 ± 0.0005 Å
• α: 90°
• β: 98.184 ± 0.001°
• γ: 90°
• Cell volume: 653.15 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No