Information card for entry 4027383

Structure parameters

• Formula: C22 H18 Br F3 N2 O4 S
• Calculated formula: C22 H17 Br F3 N2 O4 S
• SMILES: Brc1ccccc1C[C@H](N(=O)=O)[C@H](N(C(=O)C(F)(F)F)c1ccc(OC)cc1)c1sccc1.Brc1ccccc1C[C@@H](N(=O)=O)[C@@H](N(C(=O)C(F)(F)F)c1ccc(OC)cc1)c1sccc1
• Title of publication: Reductive Nitro-Mannich Route for the Synthesis of 1,2-Diamine Containing Indolines and Tetrahydroquinolines
• Authors of publication: James C. Anderson; Adam Noble; Derek A. Tocher
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6703 - 6727
• a: 14.066 ± 0.002 Å
• b: 8.7343 ± 0.0013 Å
• c: 18.513 ± 0.003 Å
• α: 90°
• β: 93.425 ± 0.002°
• γ: 90°
• Cell volume: 2270.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No