Information card for entry 4026421

Structure parameters

• Formula: C32 H55 N2 O6 P S
• Calculated formula: C32 H55 N2 O6 P S
• SMILES: S(=O)(=O)(N[C@@H]([P@@](=O)(OCC)C1=CCN(C(=O)OC(C)(C)C)CC1)CC(C)C)c1c(cc(C(C)C)cc1C(C)C)C(C)C.S(=O)(=O)(N[C@H]([P@](=O)(OCC)C1=CCN(C(=O)OC(C)(C)C)CC1)CC(C)C)c1c(cc(C(C)C)cc1C(C)C)C(C)C
• Title of publication: Diastereoselective Synthesis of the Leu-Pro Type Phosphinyl Dipeptide Isostere
• Authors of publication: Takehiro Yamagishi; Naoko Tashiro; Tsutomu Yokomatsu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5472 - 5476
• a: 13.344 ± 0.002 Å
• b: 16.574 ± 0.003 Å
• c: 15.857 ± 0.002 Å
• α: 90°
• β: 95.496 ± 0.002°
• γ: 90°
• Cell volume: 3490.9 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No