Information card for entry 1504889

Structure parameters

• Formula: C31 H40 N O6 P S
• Calculated formula: C31 H40 N O6 P S
• SMILES: c1cc(ccc1C)S(=O)(=O)N[C@@H](Cc1ccccc1)[P@@](=O)(C[C@H](C(=O)OC(C)(C)C)Cc1ccccc1)OCC.c1cc(ccc1C)S(=O)(=O)N[C@H](Cc1ccccc1)[P@](=O)(C[C@@H](C(=O)OC(C)(C)C)Cc1ccccc1)OCC
• Title of publication: Diastereoselective synthesis of alpha,beta'-disubstituted aminomethyl(2-carboxyethyl)phosphinates as phosphinyl dipeptide isosteres.
• Authors of publication: Yamagishi, Takehiro; Ichikawa, Hiroyuki; Haruki, Terumitsu; Yokomatsu, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4347 - 4350
• a: 17.2833 ± 0.0013 Å
• b: 10.4232 ± 0.0008 Å
• c: 17.5362 ± 0.0013 Å
• α: 90°
• β: 106.07 ± 0.001°
• γ: 90°
• Cell volume: 3035.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No