Information card for entry 2206053

Structure parameters

• Formula: C29 H35 N O11 S
• Calculated formula: C29 H35 N O11 S
• SMILES: S(CC[C@@H]([NH3+])C(=O)O)C.OC(=O)[C@H](O)c1ccccc1.OC(=O)[C@H](O)c1ccccc1.[O-]C(=O)[C@H](O)c1ccccc1
• Title of publication: (<i>R</i>)-Methioninium‒(<i>R</i>)-mandelate‒(<i>R</i>)-mandelic acid (1/1/2)
• Authors of publication: Jian-Rong Su; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1933 - o1935
• a: 9.562 ± 0.003 Å
• b: 9.83 ± 0.003 Å
• c: 31.393 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.8 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.167
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.25
• 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