Information card for entry 8102623

Structure parameters

• Formula: C11 H13 N O4 S
• Calculated formula: C11 H13 N O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N[C@]1(C(=O)OC1)C
• Title of publication: Crystal structure of N-tosyl-2-methylserine-b-lactone, C11H13NO4S
• 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: 137
• a: 5.7011 ± 0.0004 Å
• b: 8.9203 ± 0.0006 Å
• c: 23.571 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.72 ± 0.15 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: 0.0358
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No