Information card for entry 4024597

Structure parameters

• Formula: C29 H25 Br N2 O3 S
• Calculated formula: C29 H25 Br N2 O3 S
• SMILES: Brc1ccc(C[C@@]2([C@@H](NS(=O)(=O)c3ccc(cc3)C)c3ccccc3)c3ccccc3NC2=O)cc1
• Title of publication: Enantioselective Organocatalytic anti-Mannich-Type Reaction of N-Unprotected 3-Substituted 2-Oxindoles with Aromatic N-Ts-aldimines
• Authors of publication: Liang Cheng; Li Liu; Han Jia; Dong Wang; Yong-Jun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4650 - 4653
• a: 13.444 ± 0.0019 Å
• b: 13.444 ± 0.0019 Å
• c: 32.156 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5811.9 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No