Information card for entry 4027046

Structure parameters

• Formula: C27 H28 F N O5 S
• Calculated formula: C27 H28 F N O5 S
• SMILES: c12ccccc1[C@H]([C@]([C@@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F)O.c12ccccc1[C@@H]([C@@]([C@H](c1ccccc1)N2S(=O)(=O)c1ccc(cc1)C)(C(=O)OC(C)(C)C)F)O
• 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: 8.999 ± 0.0006 Å
• b: 10.3477 ± 0.0004 Å
• c: 13.9922 ± 0.0011 Å
• α: 83.058 ± 0.012°
• β: 84.028 ± 0.013°
• γ: 77.561 ± 0.012°
• Cell volume: 1258.93 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No