Information card for entry 1513325

Structure parameters

• Formula: C26 H25 Br N2 O4 S
• Calculated formula: C26 H25 Br N2 O4 S
• SMILES: Brc1ccc([C@@H]([C@@]2(C(=O)OC(=N2)c2ccccc2)C(C)C)NS(=O)(=O)c2ccc(cc2)C)cc1.Brc1ccc([C@H]([C@]2(C(=O)OC(=N2)c2ccccc2)C(C)C)NS(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Asymmetric Aza-Mannich Addition of Oxazolones to N-Tosyl Aldimines: Synthesis of Chiral α-Disubstituted α,β-Diamino Acids
• Authors of publication: Liu, Xiaodong; Deng, Leijiao; Jiang, Xianxing; Yan, Wenjin; Liu, Chunliang; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 876 - 879
• a: 10.4253 ± 0.0003 Å
• b: 12.8475 ± 0.0004 Å
• c: 19.086 ± 0.0006 Å
• α: 78.59 ± 0.002°
• β: 86.532 ± 0.002°
• γ: 88.841 ± 0.002°
• Cell volume: 2501.16 ± 0.13 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: 0.1229
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503426
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No