Information card for entry 4021946

Structure parameters

• Formula: C15 H30 N O5 P
• Calculated formula: C15 H30 N O5 P
• SMILES: [P@]1(=O)(OC[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@@H]1C)C(C)C)OCC
• 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: 7.1087 ± 0.0003 Å
• b: 10.2928 ± 0.0005 Å
• c: 13.5073 ± 0.0006 Å
• α: 90°
• β: 99.401 ± 0.002°
• γ: 90°
• Cell volume: 975.03 ± 0.08 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: 0.065
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No