Information card for entry 1502899

Structure parameters

• Formula: C17 H16 Br N2 O6 S
• Calculated formula: C17 H16 Br N2 O6 S
• SMILES: Brc1ccc(cc1)[C@@]1(C(C(=O)N2C(=O)OCC2(C)C)=NC(=S)O1)C(=O)OC
• Title of publication: Direct organocatalytic asymmetric aldol reaction of alpha-isothiocyanato imides to alpha-ketoesters under low ligand loading: a doubly stereocontrolled approach to cyclic thiocarbamates bearing chiral quaternary stereocenters.
• Authors of publication: Jiang, Xianxing; Zhang, Gen; Fu, Dan; Cao, Yiming; Shen, Fangfang; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1544 - 1547
• a: 11.307 ± 0.004 Å
• b: 11.307 ± 0.004 Å
• c: 27.871 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3085.9 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No