Information card for entry 7105142

Structure parameters

• Formula: C21 H22 N2 O4 S
• Calculated formula: C21 H22 N2 O4 S
• SMILES: C1(=O)N[C@](C(=O)S1)([C@H](c1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Flexible synthesis, structural determination, and synthetic application of a new C1-symmetric chiral ammonium betaine.
• Authors of publication: Uraguchi, Daisuke; Koshimoto, Kyohei; Ooi, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 300 - 302
• a: 11.7097 ± 0.0016 Å
• b: 16.84 ± 0.002 Å
• c: 21.042 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4149.2 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No