Information card for entry 1507598

Structure parameters

• Formula: C26 H25 Cl N2 O4 S
• Calculated formula: C26 H25 Cl N2 O4 S
• SMILES: c1ccccc1C1=N[C@@](C(=O)O1)([C@H](c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)C)C(C)C.c1ccccc1C1=N[C@](C(=O)O1)([C@@H](c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)C)C(C)C
• Title of publication: Synergistic Chiral Ion Pair Catalysts for Asymmetric Catalytic Synthesis of Quaternary α,β-Diamino Acids.
• Authors of publication: Shi, Shi-Hui; Huang, Fu-Ping; Zhu, Ping; Dong, Zhen-Wen; Hui, Xin-Ping
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2010 - 2013
• a: 10.4582 ± 0.0019 Å
• b: 12.843 ± 0.002 Å
• c: 18.961 ± 0.003 Å
• α: 77.762 ± 0.002°
• β: 86.64 ± 0.002°
• γ: 88.699 ± 0.002°
• Cell volume: 2484.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No