Information card for entry 4027045

Structure parameters

• Formula: C27 H26 F N O5 S
• Calculated formula: C27 H26 F N O5 S
• SMILES: c12ccccc1C(=O)[C@@]([C@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F.c12ccccc1C(=O)[C@]([C@@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F
• Title of publication: Stereoselective Synthesis of Fluorinated 2,3-Dihydroquinolin-4(1H)-ones via a One-Pot Multistep Transformation
• Authors of publication: Feng Li; Jing Nie; Jun-Wei Wu; Yan Zheng; Jun-An Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2398 - 2406
• a: 9.729 ± 0.004 Å
• b: 17.138 ± 0.007 Å
• c: 15.269 ± 0.006 Å
• α: 90°
• β: 92.418 ± 0.005°
• γ: 90°
• Cell volume: 2543.6 ± 1.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No