Information card for entry 2202190

Structure parameters

• Common name: N-methyl taurine
• Chemical name: 2-(methylamino)ethanesulfonic acid
• Formula: C3 H9 N O3 S
• Calculated formula: C3 H9 N O3 S
• SMILES: S(=O)(=O)([O-])CC[NH2+]C
• Title of publication: Zwitterionic 2-(methylamino)ethanesulfonic acid
• Authors of publication: John A. Kalaitzis; Priscila de Almeida Leone; Ronald J. Quinn; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o726 - o727
• a: 9.061 ± 0.003 Å
• b: 11.931 ± 0.003 Å
• c: 5.4924 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 593.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.032
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes