Information card for entry 2225187

Structure parameters

• Chemical name: <i>N</i>-(<i>p</i>-Tolylsulfonyl)-L-asparagine
• Formula: C11 H14 N2 O5 S
• Calculated formula: C11 H14 N2 O5 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CC(=O)N)c1ccc(cc1)C
• Title of publication: <i>N</i>-(<i>p</i>-Tolylsulfonyl)-<small>L</small>-asparagine
• Authors of publication: Arshad, Muhammad Nadeem; Mubashar-ur-Rehman, Hafiz; Khan, Islam Ullah; Shafiq, Muhammad; Lo, Kong Mun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o541
• a: 8.7566 ± 0.0006 Å
• b: 22.9 ± 0.002 Å
• c: 6.9692 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1397.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes