Information card for entry 7153228

Structure parameters

• Chemical name: <i>N</i>-(2-Chloro-2-nitro-1-phenylpropyl)-4-methylbenzenesulfonamide
• Formula: C16 H17 Cl N2 O4 S
• Calculated formula: C16 H17 Cl N2 O4 S
• SMILES: C[C@@]([C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)(Cl)N(=O)=O.C[C@]([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)(Cl)N(=O)=O
• Title of publication: New catalytic system for aminohalogenation of beta-methyl-beta-nitrostyrenes to give opposite regiochemistry.
• Authors of publication: Zhi, San-Jun; Sun, Hao; Zhang, Guangqian; Li, Guigen; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 628 - 631
• a: 7.8254 ± 0.0008 Å
• b: 19.61 ± 0.002 Å
• c: 22.533 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3457.8 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No