Information card for entry 8102624

Structure parameters

• Formula: C11 H15 N O5 S
• Calculated formula: C11 H15 N O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)NC(C(=O)O)(CO)C
• Title of publication: Crystal structure of N-tosyl-2-methylserine, C11H15NO5S
• Authors of publication: Carolin Lauf; Clemens Bruhn; Herbert Frauenrath
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 139
• a: 10.2184 ± 0.0009 Å
• b: 10.1462 ± 0.0006 Å
• c: 13.1829 ± 0.0012 Å
• α: 90°
• β: 112.716 ± 0.007°
• γ: 90°
• Cell volume: 1260.76 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No