Information card for entry 2228245

Structure parameters

• Common name: <i>(S,S)</i>-TsDPEN
• Chemical name: <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4- methylbenzenesulfonamide
• Formula: C21 H22 N2 O2 S
• Calculated formula: C21 H22 N2 O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
• Title of publication: <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide [(<i>S</i>,<i>S</i>)-TsDPEN]
• Authors of publication: Schlemmer, Claudine; Schollmeyer, Dieter; Blank, Nancy; Stoye, Alexander; Opatz, Till
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3343
• a: 6.3892 ± 0.0006 Å
• b: 12.229 ± 0.0011 Å
• c: 24.281 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes