Information card for entry 1553135

Structure parameters

• Formula: C11 H12 N2 O7 S
• Calculated formula: C11 H12 N2 O7 S
• SMILES: c1(ccc(cc1)S(=O)(=O)N1CO[C@@H]([C@H]1C(=O)O)C)N(=O)=O
• Title of publication: Chiral dirhodium catalysts derived from l-serine, l-threonine and l-cysteine: design, synthesis and application
• Authors of publication: Kang, Jian; Zhu, Baofu; Liu, Jiewei; Wang, Bo; Zhang, Li; Su, Cheng-Yong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 890
• a: 15.41418 ± 0.00014 Å
• b: 15.41418 ± 0.00014 Å
• c: 5.95145 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414.05 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No